Information card for entry 2005548

Structure parameters

• Chemical name: (2aS,3S,6S,7S,7bR)-2-oxo-6-[(1R,2S)-2-phenylcyclohexyloxy]-8- [(dimethylphenyl)silyl]-2a,3,6,7,7a,7b-hexahydro-2H-1,4,5-trioxa-4a- azacyclopenta[cd]indene-3-carboxylic Acid 1-Methylethyl Ester
• Formula: C31 H39 N O7 Si
• Calculated formula: C31 H39 N O7 Si
• SMILES: [Si]([C@H]1[C@H]2OC(=O)[C@H]3[C@@H](ON(O[C@@H]1O[C@H]1[C@@H](CCCC1)c1ccccc1)[C@@H]23)C(=O)OC(C)C)(c1ccccc1)(C)C
• Title of publication: (2a<i>S</i>,3<i>S</i>,6<i>S</i>,7<i>S</i>,7b<i>R</i>)-7-[(Dimethylphenyl)silyl]-2-oxo-6-[(1<i>R</i>,2<i>S</i>)-2-phenylcyclohexyloxy]-2a,3,6,7,7a,7b-hexahydro-2<i>H</i>-1,4,5-trioxa-4a-azacyclopenta[<i>cd</i>]indene-3-carboxylic Acid 1-Methylethyl Ester
• Authors of publication: Thorarensen, A.; Swiss, K. A.; Denmark, S. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2558 - 2561
• a: 9.973 ± 0.001 Å
• b: 10.741 ± 0.001 Å
• c: 27.527 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2948.7 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1905
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections: 0.1653
• Weighted residual factors for significantly intense reflections: 0.1245
• Goodness-of-fit parameter for all reflections: 1.116
• Goodness-of-fit parameter for significantly intense reflections: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No