Information card for entry 2311680

Structure parameters

• Formula: C11 H15 N3 O6
• Calculated formula: C11 H15 N3 O6
• SMILES: n1(cncc1)CC(=O)c1ccc(N(=O)=O)cc1.O.O.O
• 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: 7.0408 ± 0.0003 Å
• b: 8.4596 ± 0.0005 Å
• c: 11.4455 ± 0.0007 Å
• α: 89.438 ± 0.005°
• β: 86.904 ± 0.004°
• γ: 82.072 ± 0.004°
• Cell volume: 674.22 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No