Crystallography Open Database

Information card for entry 1553325

Preview

Coordinates	1553325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H31 F N O6
Calculated formula	C26.5 H31 F N O6
SMILES	[C@@H]1([C@@H]2[C@]3([C@H](C=C[C@]2([C@@H]2CC[C@@]4(C[C@]12CC4=C)O)OC3=O)O)C)C(=O)NCc1ccc(cc1)F.CO.O
Title of publication	Identification of Gibberellic Acid Derivatives That Deregulate Cholesterol Metabolism in Prostate Cancer Cells.
Authors of publication	Egbewande, Folake A.; Sadowski, Martin C.; Levrier, Claire; Tousignant, Kaylyn D.; White, Jonathan M.; Coster, Mark J.; Nelson, Colleen C.; Davis, Rohan A.
Journal of publication	Journal of natural products
Year of publication	2018
Journal volume	81
Journal issue	4
Pages of publication	838 - 845
a	9.4144 ± 0.0002 Å
b	25.4932 ± 0.0004 Å
c	10.9393 ± 0.0002 Å
α	90°
β	115.504 ± 0.002°
γ	90°
Cell volume	2369.63 ± 0.09 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1553325.cif
234104	2019-11-23	cif/ Adding structures of 1553325 via cif-deposit CGI script.	1553325.cif