Crystallography Open Database

Information card for entry 1520519

1520518 << 1520519 >> 1520520

Preview

Coordinates	1520519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Cl N O4
Calculated formula	C13 H12 Cl N O4
SMILES	O1[C@@](C=CC1=O)(C)[C@@H](CN(=O)=O)c1ccc(cc1)Cl
Title of publication	Catalytic Activity of epi-Quinine-Derived 3,5-Bis(trifluoromethyl)benzamide in Asymmetric Nitro-Michael Reaction of Furanones.
Authors of publication	Sekikawa, Tohru; Kitaguchi, Takayuki; Kitaura, Hayato; Minami, Tatsuya; Hatanaka, Yasuo
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	3026 - 3029
a	7.9023 ± 0.0018 Å
b	12.49 ± 0.003 Å
c	12.9 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1273.2 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0474
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.146
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520519.cif
140269	2015-07-05	cif/ Updating files of 1520519 Original log message: Adding full bibliography for 1520519.cif.	1520519.cif
139111	2015-06-12	cif/ Adding structures of 1520519 via cif-deposit CGI script.	1520519.cif