Information card for entry 2241328

Structure parameters

• Chemical name: 1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-2-(thiazol-4-yl)-1<i>H</i>-benzimidazole
• Formula: C16 H17 N3 O2 S
• Calculated formula: C16 H17 N3 O2 S
• SMILES: c1nc(cs1)c1nc2ccccc2n1CC1COC(C)(C)O1
• Title of publication: Crystal structure of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(thiazol-4-yl)-1<i>H</i>-benzimidazole
• Authors of publication: Gueddar, Hicham; Bouhfid, Rachid; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o951 - o952
• a: 9.3177 ± 0.0005 Å
• b: 9.3786 ± 0.0006 Å
• c: 9.5418 ± 0.0006 Å
• α: 78.739 ± 0.004°
• β: 78.777 ± 0.003°
• γ: 73.632 ± 0.003°
• Cell volume: 775.95 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes