Information card for entry 2311679

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 ų
• 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 Fobs: No