Information card for entry 4034502

Structure parameters

• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• SMILES: O(C)c1ccc(c2cc(n(c2)C(C)C)C(=O)OCC)cc1
• Title of publication: A Metal-Free Domino Process for Regioselective Synthesis of 1,2,4-Trisubstituted Pyrroles: Application toward the Formal Synthesis of Ningalin B.
• Authors of publication: Kumar, Virendra; Awasthi, Annapurna; Metya, Abhisek; Khan, Tabrez
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11581 - 11595
• a: 9.736 ± 0.004 Å
• b: 11.089 ± 0.004 Å
• c: 15.026 ± 0.006 Å
• α: 85.979 ± 0.018°
• β: 88.879 ± 0.019°
• γ: 88.814 ± 0.017°
• Cell volume: 1617.6 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No