Information card for entry 2236586

Structure parameters

• Chemical name: 7<i>H</i>-[1,2]Benzothiazolo[3,2-<i>b</i>]quinazoline 5,5-dioxide
• Formula: C14 H10 N2 O2 S
• Calculated formula: C14 H10 N2 O2 S
• SMILES: c12ccccc1C1=Nc3c(CN1S2(=O)=O)cccc3
• Title of publication: 7<i>H</i>-[1,2]Benzothiazolo[3,2-<i>b</i>]quinazoline 5,5-dioxide
• Authors of publication: Narayanan, Ponmudisettu; Karthikeyan, Subramani; Srinivasan, Panayancheri Coleppa; Sethusankar, Krishnan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3082
• a: 7.9389 ± 0.0002 Å
• b: 13.146 ± 0.0004 Å
• c: 22.7952 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2379.02 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0408
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes