Information card for entry 2230796

Structure parameters

• Chemical name: 3'-(4-Methoxyphenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[1-benzothiophene- 2,5'-isoxazol]-3-one
• Formula: C23 H17 N O3 S
• Calculated formula: C23 H17 N O3 S
• SMILES: S1[C@]2([C@@H](c3ccccc3)C(c3ccc(cc3)OC)=NO2)C(=O)c2c1cccc2.S1[C@@]2([C@H](c3ccccc3)C(c3ccc(cc3)OC)=NO2)C(=O)c2c1cccc2
• Title of publication: 3'-(4-Methoxyphenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[1-benzothiophene-2,5'-isoxazol]-3-one
• Authors of publication: Boughaleb, Adil; Zouihri, Hafid; Gmouh, Said; Kerbal, Abdelali; El yazidi, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1850
• a: 9.3644 ± 0.0013 Å
• b: 9.8132 ± 0.0014 Å
• c: 11.1502 ± 0.0015 Å
• α: 103.575 ± 0.008°
• β: 90.36 ± 0.008°
• γ: 106.089 ± 0.008°
• Cell volume: 954.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 101 kPa
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes