Information card for entry 2240262

Structure parameters

• Chemical name: Methyl 1-methyl-3,5-diphenyl-7-tosyl-3,6,7,11b-tetrahydropyrazolo[4',3':5,6]pyrano[3,4-<i>c</i>]quinoline-5a(5<i>H</i>)-carboxylate
• Formula: C35 H31 N3 O5 S
• Calculated formula: C35 H31 N3 O5 S
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](c3c1cccc3)c1c(O[C@H]2c2ccccc2)n(nc1C)c1ccccc1)C(=O)OC)c1ccc(C)cc1.S(=O)(=O)(N1C[C@@]2([C@H](c3c1cccc3)c1c(O[C@@H]2c2ccccc2)n(nc1C)c1ccccc1)C(=O)OC)c1ccc(C)cc1
• Title of publication: Crystal structure of methyl 1-methyl-3,5-diphenyl-7-tosyl-3,6,7,11b-tetrahydropyrazolo[4',3':5,6]pyrano[3,4-<i>c</i>]quinoline-5a(5<i>H</i>)-carboxylate
• Authors of publication: Nadendla, Eswar Kumar; Jagadeesan, G.; Kannan, D.; Bakthadoss, Mannickam; Gunasekaran, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1295 - o1296
• a: 10.781 ± 0.005 Å
• b: 11.682 ± 0.005 Å
• c: 14.56 ± 0.005 Å
• α: 112.708 ± 0.005°
• β: 91.908 ± 0.005°
• γ: 113.18 ± 0.005°
• Cell volume: 1517.5 ± 1.1 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: 0.0543
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes