Information card for entry 7153553

Structure parameters

• Formula: C21 H25 N O2 S2
• Calculated formula: C21 H25 N O2 S2
• SMILES: c12ccccc1N([C@@H]1CCCCCC[C@H]1S2)S(=O)(=O)c1ccc(cc1)C.c12ccccc1N([C@H]1CCCCCC[C@@H]1S2)S(=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: 8.2666 ± 0.0003 Å
• b: 13.1054 ± 0.0004 Å
• c: 18.5231 ± 0.0007 Å
• α: 90°
• β: 95.842 ± 0.002°
• γ: 90°
• Cell volume: 1996.32 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No