Information card for entry 2237547

Structure parameters

• Chemical name: 1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-methyl-2',3',5',6',7',7a'-octahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione
• Formula: C38 H32 N4 O3
• Calculated formula: C38 H32 N4 O3
• SMILES: c1ccccc1c1c(cn(c2ccccc2)n1)[C@@H]1[C@H]2CCCN2[C@@]2(c3ccccc3N(C)C2=O)[C@]21C(=O)c1ccccc1OC2.c1ccccc1c1c(cn(c2ccccc2)n1)[C@H]1[C@@H]2CCCN2[C@]2(c3ccccc3N(C)C2=O)[C@@]21C(=O)c1ccccc1OC2
• Title of publication: 1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-methyl-2',3',5',6',7',7a'-octahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione
• Authors of publication: Jagadeesan, G.; Sethusankar, K.; Kathirvelan, D.; Haribabu, J.; Reddy, B. S. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o317
• a: 10.824 ± 0.0003 Å
• b: 10.8382 ± 0.0003 Å
• c: 13.9127 ± 0.0004 Å
• α: 70.29 ± 0.001°
• β: 88.946 ± 0.002°
• γ: 73.578 ± 0.001°
• Cell volume: 1468.47 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes