Crystallography Open Database

Information card for entry 8107606

Preview

Coordinates	8107606.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>-(4-fluorobenzoyl) oxime
Formula	C28 H36 F N O2
Calculated formula	C28 H36 F N O2
SMILES	C1C/C(C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC\1=C\C)C)=N\OC(=O)c1ccc(cc1)F
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-(4-fluorobenzoyl) oxime, C28H36FNO2
Authors of publication	Yue, Lan; Wei, Peng; Ye, Jiang-Hei; He, Kang; Zou, Juan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	941 - 943
a	6.3277 ± 0.0003 Å
b	11.9665 ± 0.0007 Å
c	32.2419 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2441.4 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.0851
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
286908 (current)	2023-10-11	cif/ Adding structures of 8107606 via cif-deposit CGI script.	8107606.cif