Information card for entry 2237997

Structure parameters

• Chemical name: 1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[acenaphthylene-1,3'-pyrrolizine-2',3''-chromane]-2,4''(1<i>H</i>)-dione
• Formula: C41 H31 N3 O3
• Calculated formula: C41 H31 N3 O3
• SMILES: c1ccccc1n1cc(c(c2ccccc2)n1)[C@@H]1[C@]2([C@@]3(c4cccc5cccc(C3=O)c45)N3CCC[C@@H]13)C(=O)c1ccccc1OC2.c1ccccc1n1cc(c(c2ccccc2)n1)[C@H]1[C@@]2([C@]3(c4cccc5cccc(C3=O)c45)N3CCC[C@H]13)C(=O)c1ccccc1OC2
• Title of publication: 1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[acenaphthylene-1,3'-pyrrolizine-2',3''-chromane]-2,4''(1<i>H</i>)-dione
• 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: 5
• Pages of publication: o711
• a: 10.0183 ± 0.0004 Å
• b: 12.7374 ± 0.0005 Å
• c: 13.2489 ± 0.0005 Å
• α: 114.365 ± 0.002°
• β: 96.96 ± 0.002°
• γ: 92.281 ± 0.002°
• Cell volume: 1521.17 ± 0.11 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: 0.1144
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes