Information card for entry 2011851

Structure parameters

• Chemical name: 3',4'-Di-(p-chlorophenyl)-spiroisoxazoline-[5'.3]-4-chromanone
• Formula: C23 H15 Cl2 N O3
• Calculated formula: C23 H15 Cl2 N O3
• SMILES: Clc1ccc(C2=NO[C@]3([C@H]2c2ccc(Cl)cc2)COc2ccccc2C3=O)cc1.Clc1ccc(C2=NO[C@@]3([C@@H]2c2ccc(Cl)cc2)COc2ccccc2C3=O)cc1
• Title of publication: 3',4'-Bis(4-chlorophenyl)spiro[chroman-3,5'(4'<i>H</i>)-isoxazol]-4-one
• Authors of publication: Abdul Ajees, A.; Parthasarathy, S.; Manikandan, S.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 473 - 475
• a: 9.764 ± 0.003 Å
• b: 11.006 ± 0.002 Å
• c: 19.78 ± 0.003 Å
• α: 97.56 ± 0.02°
• β: 102.29 ± 0.02°
• γ: 101.73 ± 0.02°
• Cell volume: 1999.3 ± 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: 0.1584
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes