Information card for entry 2238595

Structure parameters

• Chemical name: <i>rac</i>-Methyl (3a<i>R*</i>,4<i>S*</i>,5<i>R*</i>,7a<i>R*</i>)-5,7a-bis(acetyloxy)-3-oxo-2-phenyloctahydro-1<i>H</i>-isoindole-4-carboxylate
• Formula: C20 H23 N O7
• Calculated formula: C20 H23 N O7
• SMILES: O=C1N(C[C@]2(OC(=O)C)[C@H]1[C@@H]([C@H](OC(=O)C)CC2)C(=O)OC)c1ccccc1.O=C1N(C[C@@]2(OC(=O)C)[C@@H]1[C@H]([C@@H](OC(=O)C)CC2)C(=O)OC)c1ccccc1
• Title of publication: <i>rac</i>-Methyl (3a<i>R*</i>,4<i>S*</i>,5<i>R*</i>,7a<i>R*</i>)-5,7a-bis(acetyloxy)-3-oxo-2-phenyloctahydro-1<i>H</i>-isoindole-4-carboxylate
• Authors of publication: Toze, Flavien A. A.; Nikitina, Eugeniya V.; Zaytsev, Vladimir P.; Zubkov, Fedor I.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1555
• a: 12.3802 ± 0.0007 Å
• b: 18.3516 ± 0.001 Å
• c: 17.3596 ± 0.0009 Å
• α: 90°
• β: 102.749 ± 0.001°
• γ: 90°
• Cell volume: 3846.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No