Crystallography Open Database

Information card for entry 4510093

Preview

Coordinates	4510093.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	IMAZAMOX
Formula	C15 H19 N3 O4
Calculated formula	C15 H19 N3 O4
SMILES	C(C)([C@]1(N=C(NC1=O)c1ncc(cc1C(=O)O)COC)C)C
Title of publication	Imazamox: A Quest for Polymorphic Modifications of a Chiral and Racemic Herbicide
Authors of publication	Braga, Dario; Chelazzi, Laura; Grepioni, Fabrizia; Nanna, Saverio; Rubini, Katia; Curzi, Marco; Giaffreda, Stefano; Saxell, Heidi E.; Bratz, Matthias; Chiodo, Tiziana
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1430
a	6.1344 ± 0.0004 Å
b	12.3989 ± 0.0004 Å
c	19.8456 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1509.45 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0551
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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
179647 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00.	4510093.cif
106320	2014-03-15	cif/ Adding structures of 4510093 via cif-deposit CGI script.	4510093.cif