Information card for entry 2226334

Structure parameters

• Chemical name: 4-(1<i>H</i>-Benzimidazol-2-ylmethyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Formula: C16 H13 N3 O S
• Calculated formula: C16 H13 N3 O S
• SMILES: S1c2c(N(C(=O)C1)Cc1[nH]c3ccccc3n1)cccc2
• Title of publication: 4-(1<i>H</i>-Benzimidazol-2-ylmethyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Authors of publication: Fun, Hoong-Kun; Rosli, Mohd Mustaqim; Gowda, Janardhana; Khader, A. M. A.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1495
• a: 9.4498 ± 0.0008 Å
• b: 17.0223 ± 0.0016 Å
• c: 17.4454 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2806.2 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes