Information card for entry 2202100

Structure parameters

• Chemical name: Spiro[3,4-di(4-chlorophenyl)-4,5-dihydroisoxazole-5,3'-flavan-4'-one]
• Formula: C29 H19 Cl2 N O3
• Calculated formula: C29 H19 Cl2 N O3
• SMILES: Clc1ccc(cc1)[C@@H]1C(=NO[C@@]21[C@@H](Oc1ccccc1C2=O)c1ccccc1)c1ccc(Cl)cc1.Clc1ccc(cc1)[C@H]1C(=NO[C@]21[C@H](Oc1ccccc1C2=O)c1ccccc1)c1ccc(Cl)cc1
• Title of publication: Spiro[3,4-bis(4-chlorophenyl)-4,5-dihydroisoxazole-5,3'-flavan-4'-one]
• Authors of publication: A. Jeyabharathi; M. N. Ponnuswamy; S. Manikandan; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o237 - o239
• a: 11.2032 ± 0.001 Å
• b: 12.349 ± 0.002 Å
• c: 18.973 ± 0.005 Å
• α: 108.89 ± 0.01°
• β: 105.09 ± 0.01°
• γ: 91.66 ± 0.01°
• Cell volume: 2379.4 ± 0.8 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: 0.0695
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes