Information card for entry 2227020

Structure parameters

• Chemical name: Methyl 4-(4-chlorophenyl)-3,3a,4,4a,5,12c-hexahydro-2- thianaphtho[1',2':3,2]furo[5,4-<i>b</i>]pyrrolizine-4a-carboxylate
• Formula: C25 H22 Cl N O3 S
• Calculated formula: C25 H22 Cl N O3 S
• SMILES: Clc1ccc([C@H]2[C@@]3([C@H](N4[C@@H]2CSC4)c2c4ccccc4ccc2OC3)C(=O)OC)cc1
• Title of publication: Methyl 4-(4-chlorophenyl)-3,3a,4,4a,5,12c-hexahydro-2-thianaphtho[1',2':3,2]furo[5,4-<i>b</i>]pyrrolizine-4a-carboxylate
• Authors of publication: Selvanayagam, S.; Sridhar, B.; Ravikumar, K.; Kathiravan, S.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2098
• a: 8.074 ± 0.0006 Å
• b: 12.1109 ± 0.0008 Å
• c: 22.1813 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2169 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes