Information card for entry 1546673

Structure parameters

• Chemical name: 3'-(4-Chlorophenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one
• Formula: C22 H14 Cl N O2 S
• Calculated formula: C22 H14 Cl N O2 S
• SMILES: c12ccccc1C(=O)[C@]1([C@@H](C(c3ccc(cc3)Cl)=NO1)c1ccccc1)S2.c12ccccc1C(=O)[C@@]1([C@H](C(c3ccc(cc3)Cl)=NO1)c1ccccc1)S2
• Title of publication: 3'-(4-Chlorophenyl)-4'-phenyl-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: 2017
• Journal volume: 2
• Journal issue: 5
• Pages of publication: x170677
• a: 9.2518 ± 0.0002 Å
• b: 10.3432 ± 0.0002 Å
• c: 38.5674 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3690.64 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0742
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes