Information card for entry 7153552

Structure parameters

• Formula: C20 H23 N O2 S2
• Calculated formula: C20 H23 N O2 S2
• SMILES: [C@H]12CCCCC[C@@H]1N(c1ccccc1S2)S(=O)(=O)c1ccc(cc1)C.[C@@H]12CCCCC[C@H]1N(c1ccccc1S2)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: 7.629 ± 0.0015 Å
• b: 11.646 ± 0.002 Å
• c: 11.722 ± 0.002 Å
• α: 115.05 ± 0.03°
• β: 92.13 ± 0.03°
• γ: 92.44 ± 0.03°
• Cell volume: 940.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No