Information card for entry 2311678

Structure parameters

• Formula: C11 H9 Br N2 O
• Calculated formula: C11 H9 Br N2 O
• SMILES: c1n(ccn1)CC(=O)c1ccc(cc1)Br
• 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: 10.1389 ± 0.0007 Å
• b: 7.5691 ± 0.0005 Å
• c: 27.0498 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2075.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No