Information card for entry 7206770

Structure parameters

• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: O1C(=O)/C(=C/C(=O)OCC)Nc2cc(ccc12)C(C)(C)C
• Title of publication: Introduction of a clean and promising protocol for the synthesis of β-amino-acrylates and 1,4-benzoheterocycles: an emerging innovation
• Authors of publication: Choudhary, Garima; Peddinti, Rama Krishna
• Journal of publication: Green Chemistry
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3290
• a: 7.236 ± 0.002 Å
• b: 9.233 ± 0.002 Å
• c: 12.061 ± 0.003 Å
• α: 85.83 ± 0.04°
• β: 82.48 ± 0.04°
• γ: 73.52 ± 0.04°
• Cell volume: 765.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No