Information card for entry 1517419

Structure parameters

• Formula: C16 H16 Cl N O4
• Calculated formula: C16 H16 Cl N O4
• SMILES: Clc1ccc(cc1)[C@@H]1CC=C(C=C(N1)C(=O)OC)C(=O)OC
• Title of publication: Et3N-Catalyzed Tandem Formal [4 + 3] Annulation/Decarboxylation/Isomerization of Methyl Coumalate with Imine Esters: Access to Functionalized Azepine Derivatives.
• Authors of publication: Liu, Kang; Teng, Huai-Long; Wang, Chun-Jiang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4508
• a: 6.0935 ± 0.0012 Å
• b: 8.9206 ± 0.0017 Å
• c: 14.327 ± 0.003 Å
• α: 90°
• β: 100.014 ± 0.002°
• γ: 90°
• Cell volume: 766.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No