Crystallography Open Database

Information card for entry 1554746

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Structure parameters

Formula	C28 H35 N O3
Calculated formula	C28 H35 N O3
SMILES	N(c1ccc([C@H]2C[C@@]3([C@@](O)(CC[C@H]3[C@H]3C2=C2C(=CC(=O)CC2)CC3)C(=O)C)C)cc1)(C)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	10.391 ± 0.002 Å
b	12.429 ± 0.003 Å
c	18.269 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2359.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1157
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554746.cif
238094	2019-11-24	cif/ Adding structures of 1554743, 1554744, 1554745, 1554746 via cif-deposit CGI script.	1554746.cif