Information card for entry 2200195

Structure parameters

• Formula: C11 H12 N2 S
• Calculated formula: C11 H12 N2 S
• SMILES: S1c2nc3ccccc3n2CCCC1
• Title of publication: 2,3,4,5-Tetrahydro-1,3-thiazepino[3,2-<i>a</i>][1,3]benzimidazole
• Authors of publication: Moussaif, A.; Essassi, E. M.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o364 - o365
• a: 6.6159 ± 0.0007 Å
• b: 8.507 ± 0.001 Å
• c: 9.468 ± 0.001 Å
• α: 88.57 ± 0.06°
• β: 72.53 ± 0.09°
• γ: 80.89 ± 0.04°
• Cell volume: 501.7 ± 0.3 ų
• Cell temperature: 298 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: 0.057
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No