Information card for entry 7158955

Structure parameters

• Formula: C28 H21 N O4
• Calculated formula: C28 H21 N O4
• SMILES: O=C(C1=Cc2n([C@H]([C@@H]1c1cc3c(cc1)cccc3)C(=O)c1ccccc1)ccc2)C(=O)OC.O=C(C1=Cc2n([C@@H]([C@H]1c1cc3c(cc1)cccc3)C(=O)c1ccccc1)ccc2)C(=O)OC
• Title of publication: Base-promoted [4+2] Annulation of Pyrrole-2-carbaldehyde Derivatives with β,γ-Unsaturated α-Ketoesters : Syntheses of 5,6-Dihydroindolizines
• Authors of publication: Zhang, You-Ya; Li, Lin; Ma, Ai-Jun; Wang, Wei-Feng; Peng, Jin-Bao
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 12.1241 ± 0.0006 Å
• b: 12.2852 ± 0.0005 Å
• c: 14.9183 ± 0.0007 Å
• α: 90°
• β: 98.87 ± 0.002°
• γ: 90°
• Cell volume: 2195.46 ± 0.17 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.1225
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No