Crystallography Open Database

Information card for entry 2311681

Preview

Coordinates	2311681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 Cl N3 O3
Calculated formula	C11 H12 Cl N3 O3
SMILES	c1[nH+]ccn1CC(c1ccc(cc1)N(=O)=O)O.[Cl-]
Title of publication	How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.
Authors of publication	Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2015
Journal volume	71
Journal issue	Pt 4
Pages of publication	447 - 454
a	21.91 ± 0.0007 Å
b	8.0131 ± 0.0003 Å
c	14.3802 ± 0.0004 Å
α	90°
β	97.325 ± 0.003°
γ	90°
Cell volume	2504.08 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
246080 (current)	2019-12-26	cif/ Adding structures of 2311677, 2311678, 2311679, 2311680, 2311681 via cif-deposit CGI script.	2311681.cif