Crystallography Open Database

Information card for entry 8107500

Preview

Coordinates	8107500.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-((3<i>R</i>,10<i>S</i>,13<i>S</i>,17<i>S</i>)-10,13- dimethyl-3-(m-tolylamino)hexadecahydro-1<i>H</i>- cyclopenta[<i>α</i>]phenanthren-17-yl)ethan-1-one
Formula	C28 H41 N O
Calculated formula	C28 H41 N O
SMILES	C1C[C@@H](C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C)Nc1cccc(c1)C
Title of publication	Synthesis and crystal structure of 1-((3R,10S,13S,17S)-10,13-dimethyl-3-(m-tolylamino)hexadecahydro-1H-cyclopenta[α]phenanthren-17-yl)ethan-1-one, C28H41NO
Authors of publication	Zhao, Jin-Feng; Zhang, Wen-Wen; Ye, Jiang-Hai; He, Kang; Zou, Juan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	579 - 581
a	6.3144 ± 0.0008 Å
b	9.7315 ± 0.0013 Å
c	10.5867 ± 0.0014 Å
α	111.561 ± 0.004°
β	96.486 ± 0.004°
γ	97.128 ± 0.004°
Cell volume	591.41 ± 0.14 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1444
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
286373 (current)	2023-09-18	cif/ Adding structures of 8107500 via cif-deposit CGI script.	8107500.cif