Information card for entry 2230946

Structure parameters

• Chemical name: 1-(5,5-Dioxido-10<i>H</i>-phenothiazin-10-yl)ethanone
• Formula: C14 H11 N O3 S
• Calculated formula: C14 H11 N O3 S
• SMILES: S1(=O)(=O)c2ccccc2N(c2ccccc12)C(=O)C
• Title of publication: 1-(5,5-Dioxido-10<i>H</i>-phenothiazin-10-yl)ethanone
• Authors of publication: Siddegowda, M. S.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1702
• a: 12.5715 ± 0.0006 Å
• b: 8.7648 ± 0.0004 Å
• c: 11.5828 ± 0.0005 Å
• α: 90°
• β: 92.142 ± 0.004°
• γ: 90°
• Cell volume: 1275.38 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes