Information card for entry 2208419

Structure parameters

• Chemical name: 4'-(4-Methoxyphenyl)-3'-phenylspiro[1H-isothiachroman-3,5'-isoxazolidin]- 4(2H)-one
• Formula: C24 H19 N O3 S
• Calculated formula: C24 H19 N O3 S
• SMILES: C1S[C@]2(C(=O)c3c1cccc3)ON=C([C@@H]2c1ccc(cc1)OC)c1ccccc1.C1S[C@@]2(C(=O)c3c1cccc3)ON=C([C@H]2c1ccc(cc1)OC)c1ccccc1
• Title of publication: 4'-(4-Methoxyphenyl)-3'-phenylspiro[1<i>H</i>-isothiachroman-3,5'-isoxazolidin]-4(2<i>H</i>)-one
• Authors of publication: Brahim, Bennani; Abdelali, Kerbal; Najib, Ben Larbi; El Bali, Brahim; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1101 - o1102
• a: 5.9564 ± 0.0005 Å
• b: 26.2779 ± 0.0019 Å
• c: 12.446 ± 0.0009 Å
• α: 90°
• β: 95.553 ± 0.006°
• γ: 90°
• Cell volume: 1938.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes