Crystallography Open Database

Information card for entry 4104128

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Structure parameters

Formula	C12 H10 Cl N O4
Calculated formula	C12 H10 Cl N O4
SMILES	Clc1ccc([C@@H]([C@@H]2OC(=O)C=C2)CN(=O)=O)cc1
Title of publication	Direct Asymmetric Michael Addition to Nitroalkenes: Vinylogous Nucleophilicity under Dinuclear Zinc Catalysis
Authors of publication	Barry M. Trost; Julien Hitce
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	4572 - 4573
a	6.2981 ± 0.0014 Å
b	7.551 ± 0.0016 Å
c	25.114 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1194.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0304
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104128.cif
178787	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/41.	4104128.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104128.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104128.cif
28637	2011-10-31	../uploads/cif-deposit/cod/cif Adding structures of 4104128 via cif-deposit CGI script.	4104128.cif