Information card for entry 4031724

Structure parameters

• Formula: C27 H31 Cl N2 O5
• Calculated formula: C27 H31 Cl N2 O5
• SMILES: ClCCOc1c(OC)cc(/C=C/2C(=O)N3C(C2)(c2ccccc2C3)C(=O)NC(C)(C)C)cc1OC
• Title of publication: Multicomponent/Palladium-Catalyzed Cascade Entry to Benzopyrrolizidine Derivatives: Synthesis and Antioxidant Evaluation.
• Authors of publication: Miranda, Luis D.; Hernández-Vázquez, Eduardo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10611 - 10623
• a: 8.4979 ± 0.0006 Å
• b: 12.5318 ± 0.0009 Å
• c: 24.3558 ± 0.0017 Å
• α: 90°
• β: 99.218 ± 0.002°
• γ: 90°
• Cell volume: 2560.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0855
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No