Crystallography Open Database

Information card for entry 8104870

Preview

Coordinates	8104870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 O4
Calculated formula	C30 H48 O4
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(OC(CCC1)(C)C)C)C)C)C
Title of publication	The crystal structure of (5R,8R,9R,10R,12R,13R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)tetradecahydro-3H-cyclopenta[a]phenanthrene-3,6(2H)-dione, C30H48O4
Authors of publication	Sun, Ke-wei; Wang, Hui-yun; Ma, Guang-qun; Luo, Qin; Wang, Yun-Hui; 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	17 - 20
a	12.34133 ± 0.00014 Å
b	16.50759 ± 0.00015 Å
c	26.8804 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5476.23 ± 0.09 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	0.0507
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
273984 (current)	2022-03-25	cif/ Adding structures of 8104870 via cif-deposit CGI script.	8104870.cif