Information card for entry 2240980

Structure parameters

• Chemical name: Methyl 7-phenyl-6a,7,7a,8,9,10-hexahydro-6<i>H</i>,11a<i>H</i>-thiochromeno[3,4-<i>b</i>]pyrrolizine-6a-carboxylate
• Formula: C22 H23 N O2 S
• Calculated formula: C22 H23 N O2 S
• Title of publication: Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexahydro-6<i>H</i>,11a<i>H</i>-thiochromeno[3,4-<i>b</i>]pyrrolizine-6a-carboxylate
• Authors of publication: Savithri, M. P.; Suresh, M.; Raghunathan, R.; Raja, R.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o627 - o628
• a: 9.5184 ± 0.0004 Å
• b: 10.4041 ± 0.0005 Å
• c: 10.6923 ± 0.0004 Å
• α: 81.27 ± 0.002°
• β: 66.626 ± 0.002°
• γ: 74.385 ± 0.002°
• Cell volume: 934.88 ± 0.07 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: 0.0601
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes