Crystallography Open Database

Information card for entry 4507770

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Structure parameters

Formula	C7 H10 F3 N O3
Calculated formula	C7 H10 F3 N O3
SMILES	O=C1N(O)[C@]([C@@H](C1)C(F)(F)F)(CO)C
Title of publication	Enantioselective Organocatalytic Michael Addition of Nitroalkanes and Other Nucleophiles to β-Trifluoromethylated Acrylamides
Authors of publication	Wen, Lele; Yin, Liang; Shen, Qilong; Lu, Long
Journal of publication	ACS Catalysis
Year of publication	2013
Journal volume	3
Journal issue	4
Pages of publication	502
a	7.0694 ± 0.001 Å
b	7.0694 ± 0.001 Å
c	35.24 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1761.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507770.cif
179613	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507770.cif
85691	2013-05-07	cif/ Adding structures of 4507770 via cif-deposit CGI script.	4507770.cif