Information card for entry 2241343

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-4',4'-dimethyl-3-<i>p</i>-tolyl-3',4'-dihydro-1'<i>H</i>,3<i>H</i>-spiro[isoxazole-5,2'-naphthalen]-1'-one
• Formula: C28 H27 N O3
• Calculated formula: C28 H27 N O3
• SMILES: Cc1ccc(cc1)C1=NO[C@@]2([C@H]1c1ccc(cc1)OC)C(=O)c1c(C(C2)(C)C)cccc1.Cc1ccc(cc1)C1=NO[C@]2([C@@H]1c1ccc(cc1)OC)C(=O)c1c(C(C2)(C)C)cccc1
• Title of publication: Crystal structure of 4-(4-methoxyphenyl)-4',4'-dimethyl-3-<i>p</i>-tolyl-3',4'-dihydro-1'<i>H</i>,3<i>H</i>-spiro[isoxazole-5,2'-naphthalen]-1'-one
• Authors of publication: Akhazzane, Mohamed; Al Houari, Ghali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o981
• a: 10.2158 ± 0.0008 Å
• b: 12.9129 ± 0.001 Å
• c: 17.6582 ± 0.0014 Å
• α: 90°
• β: 103.801 ± 0.003°
• γ: 90°
• Cell volume: 2262.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0983
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes