Information card for entry 7108055

Structure parameters

• Formula: C22 H21 N3 O4
• Calculated formula: C22 H21 N3 O4
• SMILES: N1c2ccccc2[C@@]23[C@@H]1N(C(=O)[C@@H]2C(=O)N(CC3)Cc1ccccc1)C(=O)OC.N1c2ccccc2[C@]23[C@H]1N(C(=O)[C@H]2C(=O)N(CC3)Cc1ccccc1)C(=O)OC
• Title of publication: Cascade annulation of malonic diamides: a concise synthesis of polycyclic pyrroloindolines
• Authors of publication: Feng Fan; Weiqing Xie; Dawei Ma
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7571
• a: 13.4875 ± 0.0009 Å
• b: 10.5732 ± 0.0007 Å
• c: 13.9427 ± 0.0009 Å
• α: 90°
• β: 103.886 ± 0.002°
• γ: 90°
• Cell volume: 1930.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No