Crystallography Open Database

Information card for entry 8107707

Preview

Coordinates	8107707.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3<i>E</i>,5<i>S</i>,10<i>S</i>,13<i>S</i>,14<i>S</i>,17<i>Z</i>)-17-ethylidene -10,13-dimethylhexadecahydro-3<i>H</i>-cyclopenta[<i>α</i>]phenanthren -3-one <i>O</i>-(methacryloyl) oxime
Formula	C25 H37 N O2
Calculated formula	C25 H37 N O2
SMILES	C1CC(=NOC(=O)C(=C)C)C[C@H]2CC[C@H]3[C@H]([C@]12C)CC[C@@]1([C@@H]3CC/C1=C/C)C
Title of publication	Synthesis and crystal structure of (3E,5S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethylhexadecahydro-3H-cyclopenta[α]phenanthren-3-one O-(methacryloyl) oxime, C50H74N2O4
Authors of publication	Wei, Peng; Zhao, Jin-Feng; Zou, Juan; Ye, Jiang-Hai; He, Kang; Xu, Hong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1219 - 1222
a	7.332 ± 0.0003 Å
b	11.8132 ± 0.0004 Å
c	13.1604 ± 0.0005 Å
α	99.191 ± 0.001°
β	95.039 ± 0.001°
γ	95.856 ± 0.001°
Cell volume	1113.06 ± 0.07 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	0.1805
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8107707.cif
287970	2023-12-04	cif/ Adding structures of 8107707 via cif-deposit CGI script.	8107707.cif