Crystallography Open Database

Information card for entry 1554743

Preview

Coordinates	1554743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 O6
Calculated formula	C24 H34 O6
SMILES	O1CCOC21[C@]([C@@]1([C@@H](CC2)[C@H]2C(=CC1)[C@]13O[C@@]1(CC2)CC1(OCCO1)CC3)C)(O)C
Title of publication	Synthesis and characterization of potential stereoisomeric and degradation impurities of ulipristal acetate
Authors of publication	Xu, Pengfei; Luan, Hongyu; Yu, Bin; Tu, Yongrui; Sun, Yongqiang; Chen, Wei; Xu, Xi; Ge, Raoling; Wang, Jubo; Li, Zhiyu; Bian, Jinlei
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	6
Pages of publication	868
a	7.272 ± 0.0015 Å
b	12.369 ± 0.003 Å
c	12.296 ± 0.003 Å
α	90°
β	105.99 ± 0.03°
γ	90°
Cell volume	1063.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1439
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
238094 (current)	2019-11-24	cif/ Adding structures of 1554743, 1554744, 1554745, 1554746 via cif-deposit CGI script.	1554743.cif