Crystallography Open Database

Information card for entry 1540622

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Structure parameters

Formula	C27 H20 Cl F3 N2 O3
Calculated formula	C27 H20 Cl F3 N2 O3
SMILES	Clc1ccc2N(C(=O)N[C@@](c2c1)(C(F)(F)F)c1c(O)c2ccccc2cc1)Cc1ccc(OC)cc1
Title of publication	A Quinine-Squaramide Catalyzed Enantioselective Aza-Friedel-Crafts Reaction of Cyclic Trifluoromethyl Ketimines with Naphthols and Electron-Rich Phenols.
Authors of publication	Zhou, Ding; Huang, Zheng; Yu, Xueting; Wang, Youxin; Li, Jian; Wang, Wei; Xie, Hexin
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5554 - 5557
a	19.9301 ± 0.0018 Å
b	11.6169 ± 0.001 Å
c	12.0116 ± 0.0011 Å
α	90°
β	106.035 ± 0.002°
γ	90°
Cell volume	2672.8 ± 0.4 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540622.cif
170770	2015-12-06	cif/ Adding structures of 1540622 via cif-deposit CGI script.	1540622.cif