Information card for entry 2019280

Structure parameters

• Chemical name: 10-Ethynyl-10<i>H</i>-phenothiazine 5,5-dioxide
• Formula: C14 H9 N O2 S
• Calculated formula: C14 H9 N O2 S
• SMILES: C#CN1c2ccccc2S(=O)(=O)c2c1cccc2
• Title of publication: Transannular S···N interactions in 10-ethynyl-10<i>H</i>-phenothiazine 5-oxide and 5,5-dioxide
• Authors of publication: Umezono, Satoru; Ikeda, Satoshi; Okuno, Tsunehisa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1553 - 1556
• a: 9.177 ± 0.003 Å
• b: 11.52 ± 0.004 Å
• c: 10.819 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1143.8 ± 0.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No