Information card for entry 2235001

Structure parameters

• Common name: 10-(prop-2-yn-1-yl)dipyrido[3,4-<i>b</i>:3',4'-<i>e</i>][1,4]thiazine
• Chemical name: 10-(Prop-2-yn-1-yl)-2,7-diazaphenothiazine
• Formula: C13 H9 N3 S
• Calculated formula: C13 H9 N3 S
• SMILES: c1c2c(ccn1)Sc1cnccc1N2CC#C
• Title of publication: 10-(Prop-2-yn-1-yl)-2,7-diazaphenothiazine
• Authors of publication: Morak-Młodawska, Beata; Suwińska, Kinga; Pluta, Krystian; Jeleń, Małgorzata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1590 - o1591
• a: 14.115 ± 0.0009 Å
• b: 10.1909 ± 0.0006 Å
• c: 7.6749 ± 0.0005 Å
• α: 90°
• β: 104.212 ± 0.003°
• γ: 90°
• Cell volume: 1070.2 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.062
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes