共查询到20条相似文献,搜索用时 31 毫秒
1.
Wallace Cordes Jennifer L. Smith Mark C. Noble Thomas E. Goodwin David M. Cousins Elizabeth G. Jacobs 《Journal of chemical crystallography》1998,28(2):133-137
The title compound, a bicyclic tetrahydro-1,2-oxazine, crystallizes in a monoclinic lattice, space group P21/c, with a = 12.9809(18)Å, b = 12.920(2)Å, c = 13.631(2)Å, = 110.713(12)°, and Z = 4. The structure found in the solid state for this conformationally mobile molecule shows the tosyl group in an axial position and a benzyl group in an equatorial position of the bicyclic system. 相似文献
2.
C15H18O4 is monoclinic,P21. Unit-cell dimensions at 293 K area=15.048(5),b=9.756(3),c=15.815(5)Å,=114.18(2)°,V=2118(1)Å3,D
x=1.23 g cm–3, andZ=6. The structure has been determined from single-crystal data collected with a four-circle diffractometer and refined from 2816 observed reflections toR=0.054. The structural features determined from chemical and spectroscopic studies are confirmed and extended. The incomptine B occurs as three independent molecules with different conformations. The stereochemistry at C(6), C(7), and C(8) is 6S, 7R, and 8R. The 10-membered ring has an approximate C2 symmetry for the A, B, and C molecules. The -methylene -lactone ring adopts a half-chair conformation for molecule A, and a conformation intermediate between-envelope and half-chair for the B and C molecules, respectively. The structures are stabilized by a three-dimensional network of O-HO hydrogen bonds and several C-HO interactions. 相似文献
3.
Qian Yang Bing-Yu Zhang Wei-Dong Ye Jian-Yong Yuan Duan-Jun Xu Jing-Jing Nie 《Journal of chemical crystallography》2008,38(9):659-661
Abstract The title compound (common name eplerenone), C24H30O6, is an aldosterone receptor antagonist. From the isopropyl acetate solution the compound crystallizes in monoclinic space
group P 21 with a = 8.811(1) ?, b = 11.250(1) ?, c = 11.079(1) ?, β = 93.822(12)°, Z = 2. The molecule contains three six membered rings, two five membered rings and one three membered ring. Both five membered
rings display envelope conformation, whereas three six membered rings show different conformation: chair, half-chair and envelope.
In the crystal the eplerenone molecules link to one another via intermolecular weak C–H···O hydrogen bonding to form the smaller
cavity of 12.0(1) ?3 between eplerenone molecules, no solvent molecule filled in this cavity.
Index Abstract In the title molecule three six-membered rings show different conformation. Weak C–H···O hydrogen bonding links adjacent molecules
to form the small cavity 12.0(1) ?3, no solvent molecule filled in the cavity.
相似文献
4.
John R. Peterson Terrence P. Everson Robin D. Rogers 《Journal of chemical crystallography》1990,20(1):37-45
CompoundA is (1,2,4)-1,2-diacetoxy-4-(4-methoxyphenyl)-6-methoxy-l,2,3,4-tetrahydronaphthalene, C22H24O6,M
r=384.43, monoclinic, P21/n, witha=11.074(3),b=10.353(4),c=17.616(4)Å,=94.96(2)°,V=2012.1Å3,D
calc=1.27 g cm–3 and=0.55 cm–1 forZ=4. Least-squares refinement of 1371 observed [F
05 (F
0)] reflections led to the final agreement index ofR=0.052. A twofold disorder was observed for the 1-acetoxy group whereas the 2-acetoxy group was ordered. CompoundB, (1,2,4)-1,2-diacetoxy-4-(2-methoxyphenyl)-8-methoxy-l,2,3,4-tetrahydronaphthalene, C22H24O6,M
r=384.43, crystallizes in the monoclinic space group, P21/c, witha=16.209(2),b=10.076(1),c=13.357(4)Å,=111.41(2)°,V=2030.9Å3,D
calc=1.26 g cm–3 and=0.54 cm–1 forZ=4. A final agreement index ofR=0.045 was realized by least-squares refinement of 1486 observed [F
o5 (F
o)] reflections. Intermolecular interactions in the cell lattices of compoundsA andB are noted. The title compoundsA andB were prepared by manganese(III) acetate oxidative dimerization of two molecules of 4-methoxystyrene and 2-methoxystyrene, respectively. 相似文献
5.
Maria E. Amato Giuseppe Musumarra Giuseppe Scarlata Doriano Lamba Riccardo Spagna 《Journal of chemical crystallography》1989,19(5):791-808
Irradiation of(Z)-, -diarylacrylonitriles (1) ArCH=C(CN)Ar (a: Ar=2-thienyl, Ar=Ph;b: Ar=p-MeC6H4, Ar=Ph) in the solid state gives cyclobutane dimers (2) in good yield. The mass spectra of the dimers, where no fragments derived from dimers with equal groups on adjacent carbons are present, suggest a truxillic structure (head to tail dimerization). X-Ray determinations confirm a centrosymmetric arrangement with a D2d symmetry of the cyclobutane ring and a puckering constant=24.0° for (2a) significantly higher than that of (2b) (=19.2°). 相似文献
6.
7.
Angel Dago Morales Héctor Novoa de Armas Norbert M. Blaton Oswald M. Peeters Camiel J. De Ranter Martín-Iglesias Arteaga 《Journal of chemical crystallography》2000,30(11):693-697
The compound (25R)-2,3-epoxy-5-spirostan-6,23-dione, crystallizes as a hemi-ethyl acetate solvate, having two host molecules of similar conformation per molecule of ethyl acetate, in the asymmetric unit. The O atom of the epoxy group is -oriented. The presence of the epoxy group disturbs the chair conformation in the ring A of the steroidal nucleus. Ring A has a C5,C10 half-chair conformation. The six-membered rings B, C, and F have chair conformation as expected. The D ring adopts a C14-envelope conformation and the E ring is midway between a C22,O3 half-chair and a C22-envelope conformations. The A/B, B/C, and C/D ring junctions are trans. Crystal data: C27H38O5·1/2C4H8O2, Monoclinic, space group P21, a = 7.7363(18) b = 28.769(12) c = 12.038(6) Å, = 90.88(5), V = 2679.0(10) Å3, Z = 4. The packing of the molecules is assumed to be dictated by van der Waals interactions and by intermolecular C—H ··· O hydrogen bonds. 相似文献
8.
N-(p-chlorobenzylamide) derivative of-(1, 1-ethylenedioxy)-ethyl--hydroxybutyric acid has been synthesized and the its crystal structure was solved. The dioxolane ring adopts a half-chair conformation, with asymmetry parameter C2(13)=5.4°. Deformation of the amide group is caused mainly by twist around the C4-N bond. 相似文献
9.
Simon G. Bott Stephen James Obrey Alan P. Marchand Kaipenchery A. Kumar 《Journal of chemical crystallography》1996,26(10):677-681
The title compound crystallizes in the monoclinic space group, P21/c;a=12.938(1),b=11.041(1),c=19.285(2) Å, =104.314(8)°,Z=4. Refinement based on 1660 unique observed reflections converged toR=0.054. The anthraquinone moiety is distorted due to intramolecular steric hindrance from the tosylate groups. 相似文献
10.
Jin Cai Wen Zhou Junqing Chen Min Sun Min Ji 《Journal of chemical crystallography》2009,39(2):108-111
Abstract Isosteviol derivative: benzoyloxymethyl (4α,8β,13β)-13-methyl-16-oxo-17-norkauran-18-carbonate ester was synthesized by esterification
of isosteviol with chloromethyl benzoate and its crystal structure was determined by X-ray diffraction method. The compound
crystallizes in the triclinic space group P1 with unit cell parameters: a = 8.784(3) ?, b = 9.079(3) ?, c = 15.950(6) ?, α = 79.343(6)°,
β = 79.061(5)°, γ = 89.849(5)°, Z= 2. The conformation of rings A and B is chair, whereas the conformation of ring C is unsymmetrical twist chair. The carbonyl group at the C20 is coplanar with the benzene ring. The fragment of the ester group occupying the pseudoaxial
site of C1 position adopts a zigzag conformation.
Index Abstract Isosteviol derivative: benzoyloxymethyl (4α,8β,13β)-13-methyl-16-oxo-17-norkauran -18-carbonate ester was synthesized and
its crystal structure was determined by X-ray diffraction method.
相似文献
11.
John R. Peterson Shahla Peterson John K. Baker Robin D. Rogers 《Journal of chemical crystallography》1990,20(4):327-333
The title compound, C20H14O8, Mr=382.3, crystallized from chloroform in the centric space group P¯1 witha=6.516(4),b=6.798(3),c=9.545(7) Å,=85.31(5),=73.87(5), =79.59(4)°,V=399.2 Å3, and Dcalc=1.59 g cm–3 forZ=1. Least-squares refinement of 1035 observed [Fo5(Fo)] reflections led to the final agreement index ofR=0.074. The molecule resides on a crystallographic center of inversion and is disordered into two different conformations. This manifests itself as a 50/50 disorder at O(4), C(2), and C(3). The observed structure reveals acis relationship between the bridgehead hydrogen atoms and the aryl rings. The 90 MHz1H nmr spectrum of the title compound exhibits an AAXX spin system with a H(1)C(2) to H(1)C(3) and H(1)C(2) to H(1)C(3) coupling constant of 2.8 Hz. Computer spectral simulation and Karplus equation analysis are utilized to illustrate a relaxation of the torsion angles between H(1)C(2) and H(1)C(3), and H(1)C(2) and H(1)C(3) is solution. 相似文献
12.
Abstract The title compound 3-quinuclidinyl α-(cyclopentyl-1-ene)-α-hydroxy-α-phenylacetate was obtained by the reaction of methyl α-(cyclopentyl-1-ene)-α-hydroxy-α-phenylacetate with 3-quinuclidinol in n-heptane. Its structure was characterized by 1H, 13C NMR, MS and X-ray single-crystal diffraction techniques: C20H25NO3, M
r = 327.41, orthorhombic, space group P212121 with a = 8.547(2), b = 11.428(4), c = 18.288(5) ?, V = 1786.3(9) ?3, Z = 4. The title compound comprises a tertiary α-hydroxy acid and a bicyclo[2.2.2]octan moiety. The crystal structure shows the presence of the intermolecular O(1)–H(1)···N(1)
hydrogen bonds.
Index Abstract The title compound, 3-quinuclidinyl α-(cyclopentyl-1-ene)-α-hydroxy-α-phenylacetate was obtained by the reaction of methyl
α-(cyclopentyl-1-ene)-α-hydroxy-α-phenylacetate with 3-quinuclidinol in n-heptane and its crystal structure determined. The
title compound comprises a tertiary α-hydroxy acid and a bicyclo[2.2.2]octan moiety. The crystal structure shows the presence
of the intermolecular O(1)–H(1)···N(1) hydrogen bonds.
相似文献
13.
P. Gluziński J. W. Krajewski W. M. Daniewski M. Gumułka K. Ptaszyńska 《Journal of chemical crystallography》1992,22(5):547-550
The structure of the title compound has been investigated in the solid state by X-ray diffraction. The crystals are tetragonal, space groupP4121,2 (No. 92), with cell dimensions:a=10.463(1),c=34.603(8)Å. The structure was solved by direct methods and refined with 3634 unique reflections by a full-matrix, least-squares procedure givingR=0.0460,R
w=0.0472 (w=1/
F
2
. The stereochemical analysis of the molecule confirmed the expectations based on earlier NMR investigations of the title compound and its precursors. 相似文献
14.
V. Kh. Kravtsov Yu. A. Simonov E. K. Gorinchoi M. N. Koltsa P. F. Vlad 《Crystallography Reports》2000,45(5):789-791
The crystal structure of 11,12-epoxydrim-8(9)-en-11β-ol-7-one is determined by X-ray diffraction. The crystal data for the C15H22O3 composition are as follows: a = 6.646(1) Å, b = 7.242(1) Å, c = 7.635(2) Å, α = 84.34(3)°, β = 84.50(3)°, γ = 69.84(3)°, space group P1, and Z = 1. The structure is solved by the direct method and refined in the anisotropic approximation to R = 0.043 and R w = 0.110. The stereochemical formula of the compound is determined. It is shown that the hydroxyl group at the C(11) atom is situated at the β position. In the crystal, the molecules related by the translation along the a-b direction of the unit cell are linked into infinite chains by intermolecular hydrogen bonds between the hydrohyl group and the carbonyl oxygen atom [O-H?O, 2.867(4) Å]. 相似文献
15.
Vivek K. Gupta Shaveta Mahajan Naresh K. Satti Krishan A. Suri G. N. Qazi 《Journal of chemical crystallography》2008,38(10):769-773
Abstract (20R,22R)-6α,7α-Epoxy-5α,27-dihydroxy-1-oxowitha-2,24-dienolide (27-hydroxy-withanolide B) was isolated from Withania somnifera. The structure of the withanolide was established by spectral analysis and X-ray diffraction studies. The compound crystallizes
in the orthorhombic space group P212121 with unit cell parameters: a = 9.2163(3), b = 11.1828(4), c = 23.6146(9) ?, Z = 4. The crystal structure was refined to R = 0.0495 for 3,284 observed reflections. All the rings of the steroid skeleton are trans connected. Rings A and B exist in
a half-chair conformation, ring C a chair, and five membered ring D is intermediate between a half-chair and an envelope.
The δ-lactone ring E adopts a distorted sofa conformation. The twist along the length of the steroid nucleus is −6.5°. The
characteristic pattern observed in the packing diagram is the appearance of twisted chains of molecules packed together to
form layers.
Index Abstract Isolation and crystal structure analysis of (20R,22R)-6α,7α-epoxy-5α,27-dihydroxy-1-oxowitha-2,24-dienolide.
相似文献
16.
The structure of twol--alaninehydroxamato (-Alaha) complexes of Ni(II) and Cu(II) have been determined by single-crystal X-ray diffraction methods. The crystals of Ni(-Alaha)2·2H2O (I) are monoclinic witha=12.267(4),b=4.798(2),c=10.017(4)Å,=95.48(3)°,Z=2, and space groupP21. The crystals of Cu(-Alaha)2·2H2O (II) are monoclinic witha=5.073(2),b=11.463(3),c=20.198(5) Å,Z=4 and space groupP212121. The values of the final residualsR for Ni(-Alaha)2·2H2O and Cu(-Alaha)2·2H2O are 0.06 and 0.03, respectively. The molecular structures of Ni(-Alaha)2 and Cu(-Alaha)2 consist of a square planar and a pentanuclear piramidal, respectively, with the-alaninehydroxamato, (CH3CH2(NH2)CONOH–), ligands coordinating to metal ion via the N(amino) and the hydroxamic N– donors. 相似文献
17.
Luigi Pietro Battaglia Anna Bonamartini Corradi Maria Antonietta Zoroddu 《Journal of chemical crystallography》1990,20(2):161-164
The synthesis, magnetic, and structural properties of the title compound are reported. The crystals are triclinic, space groupP¯1, witha=15.084(2),b=11.820(1),c=7.5253(7) Å, =71.50(1),=77.61(1), =68.68(1)° andZ=1; the structure was solved by Patterson and Fourier methods and refined toR 0.0351 for 4147 observed reflections. The content of the unit cell consists of a centrosymmetrical copper acetate-like molecule in which each copper can be described as square-pyramidally surrounded by four carboxylic oxygens in the basal plane [1.955(2)–1.970(2) Å], one methanolic oxygen in the apical site [2.206(2) Å] and a CuCu interaction of 2.612(5) Å at a sixth position of a distorted octahedron. The dimers are packed by means of hydrogen bonds formed between the methanolic OH group and the carboxylic O(2) atom of one adjacent complex and by normal Van der Waals contacts. The subnormal magnetic moment, characteristic of exchange interactions between the two copper(II) ions, and the energy of the d-d band observed are consistent with the reported dinuclear copper(II) acetate-like structure. 相似文献
18.
B. P. Mukhopadhyay J. K. Dattagupta Guy H. Evrard 《Journal of chemical crystallography》1991,21(4):507-510
The crystal structure of (±)-phenylpropanolamine has been determined by single-crystal X-ray diffraction methods. The structure was solved by direct methods and refined by least-squares toR=0.055 andR
w=0.045 for 2000 reflections (I2 (I)). The molecule was found to adoptgauche geometry. Inter- and intramolecular N-HO and O-HN hydrogen bonds were observed in the crystal structure. 相似文献
19.
Graciela Díaz de Delgado Ramírez V. Belkis Miguel Delgado José Rosquete P. Carmelo 《Journal of chemical crystallography》1995,25(7):371-374
The title compound, formula C15H20O2, is orthorhombic, P212121 witha=8.747(2),b=12.025(3),c=12.554(3)Å,Z=4, andD
m
=1.32(2)g/ml. The structural analysis shows that the compound corresponds to eudesma-4(15),7(11)-dien-8,12-olide, a sesquiterpene lactone previously isolated fromAster umbellatus but whose crystal structure was unknown. 相似文献
20.
A. Auhmani E. Kossareva H. El Jamili M. Réglier M. Pierrot A. Benharref 《Journal of chemical crystallography》2000,30(8):525-530
We report here the reactivity of 6,7-epoxyhimachal-2-ene with dibromocarbene generated in situ by phase-transfer catalysis. The stereochemistry of products resulting from dibromocyclopropanation has been established by X-ray crystallography. Compound 3 is orthorhombic P212121 with a = 7.549 (1), b = 8.432 (1), c = 24.469 (1) Å, V = 1559.8 (5) Å3, Z = 4 and compound 5 is monoclinic P21 with a = 8.779 (1), b = 15.684 (1), c = 12.111 (1) Å, = 91.869 (1)°, V = 1666.7 (4) Å3 and Z = 4. 相似文献