Information card for entry 7117332

Structure parameters

• Formula: C28 H25 N O7
• Calculated formula: C28 H25 N O7
• SMILES: OCC.O(C(=O)[C@@]1(OC[C@@H](N(c2ccccc2O)[C@@H]1c1ccccc1)CC(=O)O)c1ccccc1)C.OCC.O(C(=O)[C@]1(OC[C@H](N(c2ccccc2O)[C@H]1c1ccccc1)CC(=O)O)c1ccccc1)C
• Title of publication: Divergent synthesis of chiral heterocycles via sequencing of enantioselective three-component reactions and one-pot subsequent cyclization reactions
• Authors of publication: Min Tang; Dong Xing; Haoxi Huang; Wenhao Hu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10612
• a: 9.1316 ± 0.0014 Å
• b: 11.5658 ± 0.0017 Å
• c: 12.884 ± 0.002 Å
• α: 87.471 ± 0.005°
• β: 84.937 ± 0.005°
• γ: 78.96 ± 0.005°
• Cell volume: 1329.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7117329
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No