Information card for entry 2311681

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 ų
• 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 Fobs: No