Information card for entry 1549714

Structure parameters

• Chemical name: 3',4'-Diphenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one
• Formula: C22 H15 N O2 S
• Calculated formula: C22 H15 N O2 S
• SMILES: c12ccccc1C(=O)[C@@]1([C@H](C(c3ccccc3)=NO1)c1ccccc1)S2.c12ccccc1C(=O)[C@]1([C@@H](C(c3ccccc3)=NO1)c1ccccc1)S2
• Title of publication: 3',4'-Diphenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one
• Authors of publication: Bakhouch, Mohamed; El Yazidi, Mohamed; Al Houari, Ghali; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: x181019
• a: 9.265 ± 0.0002 Å
• b: 10.3523 ± 0.0002 Å
• c: 36.0698 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3459.6 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes