Crystallography Open Database

Information card for entry 8105543

Preview

Coordinates	8105543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 N2 O2
Calculated formula	C28 H42 N2 O2
SMILES	O=C(NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C(=CC[C@H]4[C@@H]3CC[C@H]2C1=O)[C@@H](N(C)C)C)C)/C(=C/C)C
Title of publication	Crystal structure of (20S)-20-(dimethylamino)-3-(tigloylamino)-5α-pregn-2,16-dien-4-one, C28H42N2O2
Authors of publication	Huo, Shao-Jie; Wu, Ji-Chun; He, Xi-Chen; Wu, Qi-Yun; Du, Jiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	65 - 67
a	12.679 ± 0.003 Å
b	6.9067 ± 0.0014 Å
c	15.577 ± 0.003 Å
α	90°
β	113.821 ± 0.004°
γ	90°
Cell volume	1247.9 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
276311 (current)	2022-06-28	cif/ Adding structures of 8105543 via cif-deposit CGI script.	8105543.cif