Information card for entry 2238387

Structure parameters

• Chemical name: 1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-(prop-2-en-1-yl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione 0.75-hydrate
• Formula: C40 H35.5 N4 O3.75
• Calculated formula: C40 H35.5 N4 O3.75
• SMILES: c1ccccc1c1c(cn(c2ccccc2)n1)[C@@H]1[C@H]2CCCN2[C@@]2(c3ccccc3N(C2=O)CC=C)[C@]21C(=O)c1ccccc1OC2.O.c1ccccc1c1c(cn(c2ccccc2)n1)[C@H]1[C@@H]2CCCN2[C@]2(c3ccccc3N(C2=O)CC=C)[C@@]21C(=O)c1ccccc1OC2.O
• Title of publication: 1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-(prop-2-en-1-yl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione 0.75-hydrate
• Authors of publication: Jagadeesan, G.; Kathirvelan, D.; Haribabu, J.; Reddy, B. S. R.; Sethusankar, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1194 - o1195
• a: 11.451 ± 0.002 Å
• b: 13.496 ± 0.002 Å
• c: 20.815 ± 0.003 Å
• α: 90°
• β: 96.206 ± 0.009°
• γ: 90°
• Cell volume: 3198 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0868
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes