Information card for entry 1549674

Structure parameters

• Chemical name: 2-Methyl-3'-(4-methylphenyl)-4'-(2-nitrophenyl)-4'<i>H</i>-spiro[chroman-3,5'-isoxazol]-4-one
• Formula: C25 H20 N2 O5
• Calculated formula: C25 H20 N2 O5
• SMILES: C1(=O)c2ccccc2O[C@@H]([C@@]21[C@@H](c1ccc(cc1)N(=O)=O)C(c1ccc(cc1)C)=NO2)C.C1(=O)c2ccccc2O[C@H]([C@]21[C@H](c1ccc(cc1)N(=O)=O)C(c1ccc(cc1)C)=NO2)C
• Title of publication: 2-Methyl-3'-(4-methylphenyl)-4'-(2-nitrophenyl)-4'<i>H</i>-spiro[chroman-3,5'-isoxazol]-4-one
• Authors of publication: Mahfoud, Asmae; Al Houari, Ghali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: x180962
• a: 11.5219 ± 0.0006 Å
• b: 14.2321 ± 0.0007 Å
• c: 14.7033 ± 0.0007 Å
• α: 72.201 ± 0.002°
• β: 73.469 ± 0.002°
• γ: 73.647 ± 0.002°
• Cell volume: 2150.18 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes