Crystallography Open Database

Information card for entry 4109219

Preview

Coordinates	4109219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 Cl N2 O6
Calculated formula	C18 H25 Cl N2 O6
SMILES	Clc1ccc(cc1)[C@@H](NC(=O)OC(C)(C)C)[C@H](N(=O)=O)C(=O)OC(C)(C)C
Title of publication	Chiral Proton Catalysis: Enantioselective Brønsted Acid Catalyzed Additions of Nitroacetic Acid Derivatives as Glycine Equivalents
Authors of publication	Anand Singh; Ryan A. Yoder; Bo Shen; Jeffrey N. Johnston
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3466 - 3467
a	9.7132 ± 0.0006 Å
b	12.2015 ± 0.0007 Å
c	17.9219 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2124 ± 0.2 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 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	0.0692
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	0.847
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
178838 (current)	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 4/10/92.	4109219.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109219.cif
57974	2012-05-23	cif/ Adding structures of 4109219 via cif-deposit CGI script.	4109219.cif