Crystallography Open Database

Information card for entry 8105037

Preview

Coordinates	8105037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H52 O3
Calculated formula	C30 H52 O3
SMILES	O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@]1(CC[C@@H]2[C@@]1(OC(CCC1)(C)C)C)C)C)C
Title of publication	Crystal structure of (3R,5R,8R,9R,10R,12R,13R,14R)-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol, C30H52O3
Authors of publication	Zhao, Ruo-Lin; Wang, Hui-Yun; Luan, Ming-Zhu; Zheng, Xia; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	129 - 131
a	6.71147 ± 0.00014 Å
b	16.6565 ± 0.0004 Å
c	25.0815 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2803.85 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.047
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274349 (current)	2022-04-05	cif/ Adding structures of 8105037 via cif-deposit CGI script.	8105037.cif