Crystallography Open Database

Information card for entry 8104571

Preview

Coordinates	8104571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H56 N O4.5
Calculated formula	C37 H56 N O4.5
Title of publication	Crystal structure of (8R,10R,14R,Z)-12-hydroxy-2-((6-methoxypyridin-2-yl)methylene)-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-3H-cyclopenta[a]phenanthren-3-one–water (2/1), C37H56NO4.5
Authors of publication	Luo, Qin; Meng, Qing-Guo; Hou, Gui-Ge; Jiang, Sheng; Jin, Yong-Sheng; Gao, Yue
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1223 - 1226
a	10.4368 ± 0.0001 Å
b	10.4368 ± 0.0001 Å
c	61.5166 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6700.81 ± 0.15 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation probe	x-ray
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
273055 (current)	2022-02-21	cif/ Adding structures of 8104571 via cif-deposit CGI script.	8104571.cif