Information card for entry 7220409

Structure parameters

• Formula: C29 H25 Cl N2 O3
• Calculated formula: C29 H24.5 Cl N2 O3
• SMILES: c1(c(c(c(C)n1Cc1ccccc1)C(=O)OCC)C1C(=O)Nc2c1cccc2)c1ccc(cc1)Cl
• Title of publication: Highly efficient regioselective synthesis of pyrroles via a tandem enamine formation‒Michael addition‒cyclization sequence under catalyst- and solvent-free conditions
• Authors of publication: Vivekanand, Thavaraj; Vinoth, Perumal; Agieshkumar, B.; Sampath, Natarajan; Sudalai, Arumugam; Menéndez, J. Carlos; Sridharan, Vellaisamy
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 3415
• a: 11.88 ± 0.007 Å
• b: 16.051 ± 0.008 Å
• c: 26.14 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4985 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.2031
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No