Information card for entry 4022760

Structure parameters

• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• SMILES: Oc1c(Nc2ccccc2)c(c(cc1)C(=O)OCC)C
• Title of publication: Organocatalytic Cascade Reactions Based on Push-Pull Dienamine Platform: Synthesis of Highly Substituted Anilines
• Authors of publication: Dhevalapally B. Ramachary; Kinthada Ramakumar; Vidadala V. Narayana
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1458 - 1463
• a: 10.9755 ± 0.0012 Å
• b: 8.2031 ± 0.0009 Å
• c: 16.2285 ± 0.0018 Å
• α: 90°
• β: 107.064 ± 0.002°
• γ: 90°
• Cell volume: 1396.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No