Information card for entry 7153551

Structure parameters

• Formula: C19 H21 N O2 S2
• Calculated formula: C19 H21 N O2 S2
• SMILES: [C@@H]12CCCC[C@H]1Sc1ccccc1N2S(=O)(=O)c1ccc(cc1)C.[C@H]12CCCC[C@@H]1Sc1ccccc1N2S(=O)(=O)c1ccc(cc1)C
• Title of publication: An efficient copper-catalyzed synthesis of hexahydro-1H- phenothiazines
• Authors of publication: Prasad, D. J. C.; Sekar, Govindasamy
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 24
• Pages of publication: 5091 - 5097
• a: 14.6365 ± 0.0004 Å
• b: 12.8539 ± 0.0003 Å
• c: 9.8406 ± 0.0003 Å
• α: 90°
• β: 97.759 ± 0.001°
• γ: 90°
• Cell volume: 1834.42 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No