Crystallography Open Database

Information card for entry 7118050

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Structure parameters

Formula	C21 H20 F3 N O5
Calculated formula	C21 H20 F3 N O5
SMILES	CC(C)(C)OC(=O)n1c2ccccc2c2C(=O)C(=C(C(=O)c12)C(F)(F)F)OC(C)C
Title of publication	CF3-Substituted semisquarate: a pluripotent building block for the divergent synthesis of trifluoromethylated functional molecules.
Authors of publication	Yamamoto, Y.; Kurohara, T.; Shibuya, M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	91
Pages of publication	16357 - 16360
a	14.1742 ± 0.0013 Å
b	11.9882 ± 0.0011 Å
c	11.3206 ± 0.001 Å
α	90°
β	90.796 ± 0.003°
γ	90°
Cell volume	1923.4 ± 0.3 Å³
Cell temperature	93 ± 0.2 K
Ambient diffraction temperature	93 ± 0.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118050.cif
170152	2015-11-07	cif/ Adding structures of 7118050 via cif-deposit CGI script.	7118050.cif