Crystallography Open Database

Information card for entry 4507769

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Structure parameters

Formula	C10 H11 F3 O4
Calculated formula	C10 H11 F3 O4
SMILES	O=C1OC(=C([C@@H](C1)C(F)(F)F)C(=O)OCC)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	5.2612 ± 0.0002 Å
b	8.0356 ± 0.0003 Å
c	26.8522 ± 0.001 Å
α	90°
β	90.009 ± 0.002°
γ	90°
Cell volume	1135.23 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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.	4507769.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.	4507769.cif
85690	2013-05-07	cif/ Adding structures of 4507769 via cif-deposit CGI script.	4507769.cif