Information card for entry 2007507

Structure parameters

• Formula: C14 H12 N2 O2 S
• Calculated formula: C14 H12 N2 O2 S
• SMILES: c1cccc2c1Sc1c(N2CC)ccc(c1)N(=O)=O
• Title of publication: 10-Ethyl-3-nitrophenothiazine
• Authors of publication: Hdii, Fatiha; Reboul, Jean-Pierre; Barbe, Jacques; Siri, Didier; Pèpe, Gérard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1151 - 1152
• a: 7.654 ± 0.001 Å
• b: 11.282 ± 0.002 Å
• c: 29.404 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2539.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P n a a
• Hall space group symbol: -P 2ac 2bc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.081
• Goodness-of-fit parameter for all reflections: 0.992
• Goodness-of-fit parameter for significantly intense reflections: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No