Information card for entry 2200896

Structure parameters

• Formula: C30 H25 N O2 S
• Calculated formula: C30 H25 N O2 S
• SMILES: S1[C@@]2(ON([C@H]([C@@H]2c2ccc(C)cc2)c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1.S1[C@]2(ON([C@@H]([C@H]2c2ccc(C)cc2)c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1
• Title of publication: 2',3'-Diphenyl-4'-<i>p</i>-tolylspiro[isothiachroman-3,5'-isoxazolidin]-4(2<i>H</i>)-one
• Authors of publication: Bennani, Brahim; Filalibaba, Bouchra; El-Fazazi, Ahmed; Al Houari, Ghali; Bilit, Najib; Kerbal, Abdelali; El-Bali, Brahim; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o312 - o313
• a: 9.6687 ± 0.0002 Å
• b: 11.2722 ± 0.0003 Å
• c: 11.5579 ± 0.0003 Å
• α: 78.85 ± 0.002°
• β: 73.486 ± 0.002°
• γ: 75.86 ± 0.002°
• Cell volume: 1160.66 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes