Information card for entry 1517021

Structure parameters

• Formula: C22 H26 N2 O4
• Calculated formula: C22 H26 N2 O4
• SMILES: O(C(C)(C)C)C(=O)N[C@H]1C(=O)N(Cc2ccccc2)C=C2[C@@H](C1)[C@H]1C=C[C@@H]2O1.O(C(C)(C)C)C(=O)N[C@@H]1C(=O)N(Cc2ccccc2)C=C2[C@H](C1)[C@@H]1C=C[C@H]2O1
• Title of publication: Synthesis of Fused 3-Aminoazepinones via Trapping of a New Class of Cyclic Seven-Membered Allenamides with Furan.
• Authors of publication: Schurgers, Ben; Brigou, Ben; Urbanczyk-Lipkowska, Zofia; Tourwé, Dirk; Ballet, Steven; De Proft, Frank; Van Lommen, Guy; Verniest, Guido
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3712 - 3715
• a: 9.918 ± 0.0004 Å
• b: 26.3168 ± 0.0009 Å
• c: 7.8796 ± 0.0003 Å
• α: 90°
• β: 97.924 ± 0.002°
• γ: 90°
• Cell volume: 2037.02 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No