Crystallography Open Database

Information card for entry 8107224

Preview

Coordinates	8107224.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>)-10,13-dimethyl-3- (phenylamino)hexadecahydro-1<i>H</i>-cyclopenta [<i>α</i>] phenanthren-17-yl)ethan-1-one
Formula	C27 H39 N O
Calculated formula	C27 H39 N O
SMILES	O=C([C@@H]1[C@]2(CC[C@H]3[C@@H](CC[C@H]4C[C@H](Nc5ccccc5)CC[C@]34C)[C@@H]2CC1)C)C
Title of publication	Synthesis and crystal structure of 1-((3R,10S,13R,17S)-10,13-dimethyl-3- (phenylamino)hexadecahydro-1H-cyclopenta[α] phenanthren-17-yl)ethan-1-one, C27H39NO
Authors of publication	Zhang, Wen-Wen; Ye, Jiang-Hai; Zou, Juan; He, Kang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	815 - 817
a	10.5248 ± 0.0007 Å
b	12.6248 ± 0.0007 Å
c	16.8913 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2244.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0763
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283917 (current)	2023-05-22	cif/ Adding structures of 8107224 via cif-deposit CGI script.	8107224.cif