Crystallography Open Database

Information card for entry 8107457

Preview

Coordinates	8107457.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4a<i>R</i>,7<i>S</i>)-7-hydroxy-7-isopropyl-1,1-dimethyldecahydro -2<i>H</i>,6<i>H</i>-8a,4a-(epoxymethano)phenanthren-12-one
Formula	C20 H32 O3
Calculated formula	C20 H32 O3
SMILES	O=C1O[C@@]23CC[C@H]4C(CCC[C@@]14[C@H]2CC[C@@](O)(C3)C(C)C)(C)C
Title of publication	Synthesis and crystal structure of (4aR,7S)-7-hydroxy-7-isopropyl-1,1-dimethyldecahydro-2H,6H-8a,4a-(epoxymethano)phenanthren-12-one, C20H32O3
Authors of publication	Chen, Ren-Song; Zhang, Jing-Jie; Zhang, Yi; Xu, Chuan-Yan; Ye, Jiang-Hai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	417 - 419
a	7.8981 ± 0.0017 Å
b	10.302 ± 0.002 Å
c	11.028 ± 0.003 Å
α	90°
β	90.02 ± 0.002°
γ	90°
Cell volume	897.3 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1349
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
285140 (current)	2023-07-11	cif/ Adding structures of 8107457 via cif-deposit CGI script.	8107457.cif