Information card for entry 2218854

Structure parameters

• Chemical name: 1-Isopropyl-4-nitro-6-methoxy-1H-benzimidazole
• Formula: C11 H13 N3 O3
• Calculated formula: C11 H13 N3 O3
• SMILES: c12c(N(=O)=O)cc(OC)cc1n(cn2)C(C)C
• Title of publication: 1-Isopropyl-4-nitro-6-methoxy-1<i>H</i>-benzimidazole
• Authors of publication: Moore, Michael D.; Jain, Prashi; Flaherty, Patrick T.; Wildfong, Peter L. D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1336 - o1337
• a: 7.6392 ± 0.0001 Å
• b: 16.0029 ± 0.0003 Å
• c: 17.9496 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2194.33 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes