Crystallography Open Database

Information card for entry 8106606

Preview

Coordinates	8106606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H41 N3 O2
Calculated formula	C33 H41 N3 O2
Title of publication	Crystal structure of 11-(4-(dimethylamino)phenyl)-17-hydroxy-13-methyl-17-(prop-1-yn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one – acetonitril (1/2), C33H41N3O2
Authors of publication	Xu, Juan; Li, Peng; Wang, Hui P.; Ning, Li F.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	573 - 575
a	8.44861 ± 0.00004 Å
b	17.00722 ± 0.00009 Å
c	20.1555 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2896.09 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0355
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
280639 (current)	2023-01-27	cif/ Adding structures of 8106606 via cif-deposit CGI script.	8106606.cif