Information card for entry 1517020

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@@H]2C(=CC1)[C@H]1O[C@@H]2C=C1.O(C(C)(C)C)C(=O)N[C@@H]1C(=O)N(Cc2ccccc2)[C@H]2C(=CC1)[C@@H]1O[C@H]2C=C1
• 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: 11.5485 ± 0.0003 Å
• b: 16.5802 ± 0.0004 Å
• c: 20.5991 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3944.24 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No