Information card for entry 2200902

Structure parameters

• Formula: C27 H35 N O7 S
• Calculated formula: C27 H35 N O7 S
• SMILES: COc1ccc(cc1)[C@@H]1OC(=C([C@H]1C(=O)N1[C@H]2[C@]3(CS1(=O)=O)CC[C@H](C2)C3(C)C)C(=O)OC(C)C)C
• Title of publication: (2<i>R</i>,3<i>R</i>)-2-(4-Methoxyphenyl)-3-{1-[(3a<i>S</i>)-(3aα,6α,7aα)-hexahydro-8,8-dimethyl-3<i>H</i>-3a,6-methano-2,2-dioxo-2,1-benzoisothiazolyl]carbonyl}-4-isopropoxycarbonyl-5-methyl-2,2-dihydrofuran
• Authors of publication: Garzino, Frédéric; Méou, Alain; Brun, Pierre; Pèpe, Gérard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o310 - o311
• a: 12.1894 ± 0.0007 Å
• b: 8.9921 ± 0.0003 Å
• c: 13.0425 ± 0.0008 Å
• α: 90°
• β: 107.97 ± 0.01°
• γ: 90°
• Cell volume: 1359.83 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes