Crystallography Open Database

Information card for entry 8104548

Preview

Coordinates	8104548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 F N O3
Calculated formula	C36 H52 F N O3
SMILES	C1/C(=C\c2c(cncc2)F)C(=O)C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)C[C@H]([C@H]1[C@]3(CC[C@@H]1[C@]1(CCCC(C)(C)O1)C)C)O)C)(C)C
Title of publication	Crystal structure of (8R,10R,14R, Z)-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	Zhang, Mei; 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	1139 - 1142
a	7.8016 ± 0.0007 Å
b	13.1609 ± 0.001 Å
c	30.536 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3135.3 ± 0.4 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0962
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
272837 (current)	2022-02-07	cif/ Adding structures of 8104548 via cif-deposit CGI script.	8104548.cif