Information card for entry 2204450

Structure parameters

• Chemical name: 8a,13b-cis-8,8,13-Trimethyl-11-phenyl-8,8a,9,13b- tetrahydropyrazolo[3'',4''-b']thiapyrano[5',4':3,4]pyrano[5,6-c]coumarin
• Formula: C25 H22 N2 O3 S
• Calculated formula: C25 H22 N2 O3 S
• SMILES: S1c2c([C@H]3c4c(=O)oc5ccccc5c4OC([C@H]3C1)(C)C)c(nn2c1ccccc1)C.S1c2c([C@@H]3c4c(=O)oc5ccccc5c4OC([C@@H]3C1)(C)C)c(nn2c1ccccc1)C
• Title of publication: 8a,13b-<i>cis</i>-8,8,13-Trimethyl-11-phenyl-8,8a,9,13b-tetrahydropyrazolo[3'',4''-<i>b</i>']thiapyrano[5',4':3,4]pyrano[5,6-<i>c</i>]coumarin
• Authors of publication: S. Selvanayagam; D. Velmurugan; K. Ravikumar; S. Narasinga Rao; J. Jayashankaran; R. Rathna Durga; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2155 - o2156
• a: 10.1017 ± 0.0011 Å
• b: 10.276 ± 0.0012 Å
• c: 20.187 ± 0.002 Å
• α: 90°
• β: 95.278 ± 0.002°
• γ: 90°
• Cell volume: 2086.6 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes