Crystallography Open Database

Information card for entry 2311679

Preview

Coordinates	2311679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 Br Cl N2 O2
Calculated formula	C11 H12 Br Cl N2 O2
SMILES	c1(ccc(cc1)C(=O)Cn1cc[nH+]c1)Br.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	6.845 ± 0.005 Å
b	7.141 ± 0.005 Å
c	13.905 ± 0.005 Å
α	101.723 ± 0.005°
β	95.164 ± 0.005°
γ	100.511 ± 0.005°
Cell volume	648.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	2311679.cif