Crystallography Open Database

Information card for entry 8104910

Preview

Coordinates	8104910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H54 O4
Calculated formula	C32 H54 O4
SMILES	C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)C[C@H]([C@H]1[C@]3(CC[C@@H]1[C@]1(CCCC(C)(C)O1)C)C)O)C)(C)C)OC(=O)C
Title of publication	Crystal structure of (3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl) hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate, C32H54O4
Authors of publication	Ma, Ying; Wang, Hui-Yun; Zhang, Xiao-Fan; 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	163 - 166
a	7.8727 ± 0.0001 Å
b	19.9173 ± 0.0002 Å
c	19.1801 ± 0.0002 Å
α	90°
β	94.539 ± 0.001°
γ	90°
Cell volume	2998.06 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
274064 (current)	2022-03-29	cif/ Adding structures of 8104910 via cif-deposit CGI script.	8104910.cif