Crystallography Open Database

Information card for entry 4507771

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Structure parameters

Formula	C8 H12 F3 N O3
Calculated formula	C8 H12 F3 N O3
SMILES	O=C1N(O)[C@@]([C@@H](C1)C(F)(F)F)(CC)CO
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	6.4729 ± 0.0013 Å
b	7.3947 ± 0.0015 Å
c	21.763 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1041.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.1914
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
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.	4507771.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.	4507771.cif
85692	2013-05-07	cif/ Adding structures of 4507771 via cif-deposit CGI script.	4507771.cif