Information card for entry 2217405

Structure parameters

• Chemical name: 4'-Methyl-3-(4-nitrophenyl)-4-phenyl-4,5,1',2',3',4'- hexahydrospiro[isoxazole-5,2'-naphthalen]-1'-one
• Formula: C25 H20 N2 O4
• Calculated formula: C25 H20 N2 O4
• SMILES: O=C1[C@@]2(ON=C([C@H]2c2ccccc2)c2ccc(N(=O)=O)cc2)C[C@@H](c2ccccc12)C.O=C1[C@]2(ON=C([C@@H]2c2ccccc2)c2ccc(N(=O)=O)cc2)C[C@H](c2ccccc12)C
• Title of publication: 4'-Methyl-3-(4-nitrophenyl)-4-phenyl-4,5,1',2',3',4'-hexahydrospiro[isoxazole-5,2'-naphthalen]-1'-one
• Authors of publication: Alhouari, Ghali; Kerbal, Abdelali; Larbi, Najib Ben; Brahim, Bennani; Hadda, Taibi Ben; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o509 - o510
• a: 10.6567 ± 0.0015 Å
• b: 15.7071 ± 0.0016 Å
• c: 12.7259 ± 0.0015 Å
• α: 90°
• β: 106.258 ± 0.01°
• γ: 90°
• Cell volume: 2045 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes