Information card for entry 1545237

Structure parameters

• Chemical name: 'trans-3-Methyl-4-oxo-2-phenyl-2,3,4,5-tetrahydro-1H-benzo[d] azepine-1-carboxylic acid'
• Formula: C18 H17 N O3
• Calculated formula: C18 H17 N O3
• SMILES: C1(=O)Cc2c([C@@H]([C@@H](c3ccccc3)N1C)C(=O)O)cccc2.C1(=O)Cc2c([C@H]([C@H](c3ccccc3)N1C)C(=O)O)cccc2
• Title of publication: Beyond the Five and Six: Evaluation of Seven-Membered Cyclic Anhydrides in the Castagnoli-Cushman Reaction.
• Authors of publication: Adamovskyi, Mykhailo I.; Ryabukhin, Sergey V.; Sibgatulin, Dmitriy A.; Rusanov, Eduard; Grygorenko, Oleksandr O.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 130 - 133
• a: 20.629 ± 0.005 Å
• b: 9.174 ± 0.0019 Å
• c: 16.177 ± 0.004 Å
• α: 90°
• β: 103.101 ± 0.006°
• γ: 90°
• Cell volume: 2981.8 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No