Information card for entry 2240601

Structure parameters

• Chemical name: Methyl 1-methyl-3-(<i>o</i>-tolyl)-1,2,3,3a,4,9b-hexahydrothiochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Formula: C21 H21 N O2 S
• Calculated formula: C21 H23 N O2 S
• SMILES: c12ccccc1SC[C@]1([C@@H]2N(C)C[C@H]1c1ccccc1C)C(=O)OC.c12ccccc1SC[C@@]1([C@H]2N(C)C[C@@H]1c1ccccc1C)C(=O)OC
• Title of publication: Crystal structures of methyl 3-(4-isopropylphenyl)-1-methyl-1,2,3,3a,4,9b-hexahydrothiochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate, methyl 1-methyl-3-(<i>o</i>-tolyl)-1,2,3,3a,4,9b-hexahydrothiochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate and methyl 1-methyl-3-(<i>o</i>-tolyl)-3,3a,4,9b-tetrahydro-1<i>H</i>-thiochromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
• Authors of publication: Raja, R.; Suresh, M.; Raghunathan, R.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 574 - 577
• a: 8.1882 ± 0.0003 Å
• b: 10.4987 ± 0.0004 Å
• c: 10.9594 ± 0.0004 Å
• α: 104.554 ± 0.001°
• β: 90.983 ± 0.001°
• γ: 90.134 ± 0.001°
• Cell volume: 911.74 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes