Crystallography Open Database

Information card for entry 8107391

Preview

Coordinates	8107391.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-((3<i>R</i>,10<i>S</i>,13<i>R</i>,17<i>S</i>)-3- ((4-methoxyphenyl)amino)-10,13-dimethylhexadecahydro- 1<i>H</i>-cyclopenta[<i>α</i>]phenanthren-17-yl)ethan -1-one
Formula	C28 H41 N O2
Calculated formula	C28 H41 N O2
SMILES	C1C[C@@H](Nc2ccc(OC)cc2)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C
Title of publication	Synthesis and crystal structure of 1-((3R,10S,13R,17S)-3-((4-methoxyphenyl)amino)-10,13-dimethylhexadecahydro-1H-cyclopenta[α]-phenanthren-17-yl)ethan-1-one, C28H41NO2
Authors of publication	Zhang, Wen-Wen; Ye, Jiang-Hai; Huang, Hua; Zou, Juan; He, Kang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	189 - 191
a	10.448 ± 0.0005 Å
b	12.4188 ± 0.0006 Å
c	18.3905 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2386.2 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
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	0.1229
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.151
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
284498 (current)	2023-06-20	cif/ Adding structures of 8107391 via cif-deposit CGI script.	8107391.cif