Crystallography Open Database

Information card for entry 7062075

7062074 << 7062075 >> 7062076

Preview

Coordinates	7062075.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(23R,24S)-5α-cholest-16β,23-epoxy-23,24-(β-D-arabinopyranose-2,1-di-O-yl)-3β-ol-6-one
Formula	C32 H52 O9
Calculated formula	C32 H52 O9
SMILES	O.O1[C@H]2C[C@H]3[C@H]4[C@@H]([C@@]5([C@H](C[C@@H](O)CC5)C(=O)C4)C)CC[C@]3(C)[C@H]2[C@H](C)C[C@@]21O[C@H]1[C@H](O[C@H]2C(C)C)OC[C@H](O)[C@@H]1O
Title of publication	Isolation, structural elucidation, and bioactivity of cholestane derivatives from Ypsilandra thibetica
Authors of publication	Xie, Jing; Zhang, Shi-Juan; Yue, Grace Gar-Lee; Yu, Ling-Ling; Liu, Hui; Ma, Wen-Yi; Yan, Huan; Ni, Wei; Lau, Clara Bik-San; Liu, Hai-Yang
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	1
Pages of publication	324 - 332
a	6.7073 ± 0.0001 Å
b	11.6828 ± 0.0003 Å
c	38.5757 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3022.79 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281493 (current)	2023-03-04	cif/ Updating files of 7062074, 7062075, 7062076 Original log message: Adding full bibliography for 7062074--7062076.cif.	7062075.cif
279343	2022-11-17	cif/ Adding structures of 7062074, 7062075, 7062076 via cif-deposit CGI script.	7062075.cif