Information card for entry 2201534

Structure parameters

• Chemical name: [rac-5RS,7RS,8SR]-Spiro-{7-methoxycarbonyl-1-aza-3-thia-bicyclo[3.3.0] octane-8,1'-acenaphthylene}-2'-one
• Formula: C19 H17 N O3 S
• Calculated formula: C19 H17 N O3 S
• SMILES: S1CN2[C@@H](C1)C[C@H]([C@@]12C(=O)c2cccc3cccc1c23)C(=O)OC.S1CN2[C@H](C1)C[C@@H]([C@]12C(=O)c2cccc3cccc1c23)C(=O)OC
• Title of publication: (<i>rac</i>-5<i>RS</i>,7<i>RS</i>,8S<i>R</i>)-Spiro[7-methoxycarbonyl-1-aza-3-thiabicyclo[3.3.0]octane-8,1'-acenaphthylen]-2'-one
• Authors of publication: Sundar, T. V.; Parthasarathi, V.; Álvarez-Rúa. C.; García-Granda. S.; Saxena, A.; Pardasani, P.; Pardasani, R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1405 - o1407
• a: 9.3597 ± 0.0001 Å
• b: 14.7896 ± 0.0002 Å
• c: 14.9199 ± 0.0001 Å
• α: 90°
• β: 128.66 ± 0.005°
• γ: 90°
• Cell volume: 1612.73 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes