Crystallography Open Database

Information card for entry 8104876

Preview

Coordinates	8104876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 O5
Calculated formula	C30 H48 O5
SMILES	O=C1CC[C@]2([C@H](C1(C)C)C(=O)C[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@]1(CC[C@@H]2[C@]1(O[C@H](CC1)C(O)(C)C)C)C)C)C
Title of publication	The crystal structure of (8R,10R,12R,14R)- 12-hydroxy-16-(5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)- 4,4,8,10,14-pentamethyltetradecahydro-3H- cyclopenta[a]phenanthrene-3,6(2H)-dione, C30H48O5
Authors of publication	Wang, Xiao-Hui; Wang, Hui-yun; Zhang, Sheng-Nan; Song, Jia; Liang, Lun-Hai; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	39 - 42
a	11.6608 ± 0.001 Å
b	14.8098 ± 0.0015 Å
c	15.9975 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2762.7 ± 0.5 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	0.1265
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
273991 (current)	2022-03-25	cif/ Adding structures of 8104876 via cif-deposit CGI script.	8104876.cif