Information card for entry 2009059

Structure parameters

• Chemical name: Spiro Pyrazolidine [5.3] 4'-Flavanone.
• Formula: C35 H26 N2 O2
• Calculated formula: C35 H26 N2 O2
• SMILES: N1(N=C([C@@H]([C@@]21[C@H](Oc1ccccc1C2=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.N1(N=C([C@H]([C@]21[C@@H](Oc1ccccc1C2=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: 2,4,5-Triphenylspiro[pyrazolidine-3,3'-(4'-flavanone)]
• Authors of publication: Krishna, R.; Shanmuga Sundara Raj, S.; Velmurugan, D.; Fun, Hoong-Kun; Manikandan, S.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: IUC9900120
• a: 11.5244 ± 0.0002 Å
• b: 19.1647 ± 0.0003 Å
• c: 24.8355 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5485.21 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No