Information card for entry 4514690

Structure parameters

• Formula: C24 H25 N3 O4
• Calculated formula: C24 H25 N3 O4
• SMILES: O(C(=O)[C@@H]1/N=C/[C@](N(=O)=O)([C@H]1c1c([nH]c2c1cccc2)c1ccccc1)C)C(C)(C)C
• Title of publication: Asymmetric Barton‒Zard Reaction To Access 3-Pyrrole-Containing Axially Chiral Skeletons
• Authors of publication: He, Xiao-Long; Zhao, Hui-Ru; Song, Xue; Jiang, Bo; Du, Wei; Chen, Ying-Chun
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 4374
• a: 9.2464 ± 0.0003 Å
• b: 10.0773 ± 0.0004 Å
• c: 23.4808 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2187.91 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No