Information card for entry 2202101

Structure parameters

• Chemical name: Spiro[3-(4-chlorophenyl)-4-(4-methylphenyl)-4,5-dihydroisoxazole-5,3'- flavan-4'-one]
• Formula: C30 H22 Cl N O3
• Calculated formula: C30 H22 Cl N O3
• SMILES: Cc1ccc(cc1)[C@@H]1C(=NO[C@@]21[C@@H](Oc1c(C2=O)cccc1)c1ccccc1)c1ccc(cc1)Cl.Cc1ccc(cc1)[C@H]1C(=NO[C@]21[C@H](Oc1c(C2=O)cccc1)c1ccccc1)c1ccc(cc1)Cl
• Title of publication: Spiro[3-(4-chlorophenyl)-4-(4-methylphenyl)-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: o240 - o241
• a: 14.139 ± 0.002 Å
• b: 10.939 ± 0.002 Å
• c: 16.139 ± 0.003 Å
• α: 90°
• β: 99.809 ± 0.013°
• γ: 90°
• Cell volume: 2459.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.127
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes