Information card for entry 7055430

Structure parameters

• Common name: pyrrole derivative
• Chemical name: pyrrolecyanoacetamide
• Formula: C27 H20 Cl N3 O3
• Calculated formula: C27 H20 Cl N3 O3
• SMILES: Clc1ccc(c2n(cc(c2C(C#N)C(=O)N)C(=O)c2ccccc2)c2ccc(OC)cc2)cc1
• Title of publication: A one-pot sequential five-component domino reaction for the expedient synthesis of polysubstituted pyrroles
• Authors of publication: Ambethkar, Sethurajan; Padmini, Vediappen; Bhuvanesh, Nattamai
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 5
• Pages of publication: 4705
• a: 29.0413 ± 0.0017 Å
• b: 12.5389 ± 0.0006 Å
• c: 13.3299 ± 0.0006 Å
• α: 90°
• β: 92.096 ± 0.004°
• γ: 90°
• Cell volume: 4850.8 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No