Information card for entry 1502605

Structure parameters

• Formula: C23 H26 N2 O7
• Calculated formula: C23 H26 N2 O7
• SMILES: O1[C@H](C)CCC[C@@H]1[C@@H]([C@@H](CN(=O)=O)c1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1.O1[C@@H](C)CCC[C@H]1[C@H]([C@H](CN(=O)=O)c1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: An organocascade kinetic resolution.
• Authors of publication: McGarraugh, Patrick G.; Brenner-Moyer, Stacey E
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6460 - 6463
• a: 16.582 ± 0.002 Å
• b: 9.8096 ± 0.0014 Å
• c: 14.674 ± 0.002 Å
• α: 90°
• β: 107.269 ± 0.004°
• γ: 90°
• Cell volume: 2279.3 ± 0.5 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No