Crystallography Open Database

Information card for entry 1546233

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Structure parameters

Formula	C20 H20 F3 N O4
Calculated formula	C20 H20 F3 N O4
SMILES	C([C@](C)([C@H](c1cc2ccccc2o1)OCc1ccc(cc1)OC)NO)(F)(F)F.C([C@@](C)([C@@H](c1cc2ccccc2o1)OCc1ccc(cc1)OC)NO)(F)(F)F
Title of publication	Trifluoromethylation of Secondary Nitroalkanes.
Authors of publication	Gietter-Burch, Amber A S; Devannah, Vijayarajan; Watson, Donald A.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	11
Pages of publication	2957 - 2960
a	10.6016 ± 0.0003 Å
b	6.4032 ± 0.0002 Å
c	27.3243 ± 0.0009 Å
α	90°
β	91.4282 ± 0.0016°
γ	90°
Cell volume	1854.31 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1546233.cif
197378	2017-06-05	cif/ Adding structures of 1546233 via cif-deposit CGI script.	1546233.cif