Information card for entry 1529323

Structure parameters

• Chemical name: Ethyl 1-oxo-2,10b-diphenyl-1,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate
• Formula: C27 H23 N O3
• Calculated formula: C27 H23 N O3
• SMILES: C12(C(=O)C(=C(C(=O)OCC)N2CCc2ccccc12)c1ccccc1)c1ccccc1
• Title of publication: Copper-catalyzed condensation of imines and α-diazo-β-dicarbonyl compounds: modular and regiocontrolled synthesis of multisubstituted pyrroles
• Authors of publication: Tan, Wei Wen; Yoshikai, Naohiko
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6448
• a: 9.9721 ± 0.0005 Å
• b: 14.3477 ± 0.0007 Å
• c: 15.3171 ± 0.001 Å
• α: 90°
• β: 106.912 ± 0.002°
• γ: 90°
• Cell volume: 2096.7 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No