Information card for entry 2200796

Structure parameters

• Chemical name: 11-Chloro-5H-6,7-dihydrobenzothiazolo[2,3-b]benzo[h]quinazoline
• Formula: C18 H13 Cl N2 S
• Calculated formula: C18 H13 Cl N2 S
• SMILES: c1cc(Cl)cc2c1N1C(S2)=NC2c3ccccc3CCC=2C1
• Title of publication: 11-Chloro-5,7-dihydro-6<i>H</i>-benzothiazolo[2,3-<i>b</i>]benzo[<i>h</i>]quinazoline
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Quiroga, Jairo; Hernández, Pedro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: o937 - o938
• a: 7.2637 ± 0.0003 Å
• b: 14.4294 ± 0.0005 Å
• c: 15.1081 ± 0.0005 Å
• α: 70.368 ± 0.003°
• β: 78.55 ± 0.002°
• γ: 89.08 ± 0.0014°
• Cell volume: 1459.56 ± 0.1 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.073
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes