Information card for entry 2236875

Structure parameters

• Common name: 6-Acetylaminobutyl-9-chloroquino[3,2-<i>b</i>]benzo[1,4]thiazine
• Chemical name: <i>N</i>-[4-(9-Chloroquino[3,2-<i>b</i>]benzo[1,4]thiazin-6-yl)butyl]acetamide
• Formula: C21 H20 Cl N3 O S
• Calculated formula: C21 H20 Cl N3 O S
• SMILES: c1cccc2c1cc1Sc3c(ccc(c3)Cl)N(c1n2)CCCCNC(=O)C
• Title of publication: <i>N</i>-[4-(9-Chloroquino[3,2-<i>b</i>]benzo[1,4]thiazin-6-yl)butyl]acetamide
• Authors of publication: Jeleń, Małgorzata; Suwińska, Kinga; Pluta, Krystian; Morak-Młodawska, Beata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3324 - o3325
• a: 12.78 ± 0.0004 Å
• b: 4.953 ± 0.0011 Å
• c: 28.781 ± 0.002 Å
• α: 90°
• β: 97.726 ± 0.005°
• γ: 90°
• Cell volume: 1805.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes