Information card for entry 2243783

Structure parameters

• Chemical name: 6-Methyl-2-[(5-methylisoxazol-3-yl)methyl]-1<i>H</i>-benzimidazole
• Formula: C13 H13 N3 O
• Calculated formula: C13 H13 N3 O
• SMILES: o1nc(cc1C)Cc1[nH]c2cc(ccc2n1)C
• Title of publication: Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methylisoxazol-3-yl)methyl]-1<i>H</i>-benzimidazole
• Authors of publication: Idrissi, Ahlam; Chkirate, Karim; Abad, Nadeem; Djerrari, Bahia; Achour, Redouane; Essassi, El Mokhtar; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 396 - 401
• a: 9.6545 ± 0.0006 Å
• b: 11.2437 ± 0.0006 Å
• c: 22.9108 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2487 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0899
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes