Information card for entry 7117330

Structure parameters

• Formula: C24 H23 N O4
• Calculated formula: C24 H23 N O4
• SMILES: O(C(=O)[C@@]1(OCCN(c2ccccc2O)[C@@H]1c1ccccc1)c1ccccc1)C.O(C(=O)[C@]1(OCCN(c2ccccc2O)[C@H]1c1ccccc1)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: 9.9379 ± 0.0006 Å
• b: 10.0008 ± 0.0006 Å
• c: 10.8276 ± 0.0006 Å
• α: 96.918 ± 0.002°
• β: 104.753 ± 0.002°
• γ: 99.92 ± 0.002°
• Cell volume: 1009.72 ± 0.1 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: 0.0825
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7117327
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No