Crystallography Open Database

Information card for entry 8107712

Preview

Coordinates	8107712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 F N O3
Calculated formula	C36 H52 F N O3
SMILES	C\1(=C\c2c(cncc2)F)C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@]1(CCCC(C)(C)O1)C)C)C)C)(C)C
Title of publication	Crystal structure of (5R,8R,9R,10R,12R,13R,14R, 17S,17Z)-2-((3-fluoropyridin-4-yl)methylene)-12-hydroxy-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-3H-cyclopenta[a]phenanthren-3-one, C36H52FNO3
Authors of publication	Liu, Zi-Yu; Wang, Wen-Shui; Jiang, Sheng; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1237 - 1239
a	7.8101 ± 0.0005 Å
b	13.1592 ± 0.0007 Å
c	30.5721 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3142 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.065
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
287976 (current)	2023-12-04	cif/ Adding structures of 8107712 via cif-deposit CGI script.	8107712.cif