Information card for entry 7158035

Structure parameters

• Chemical name: methyl 8-bromo-2-oxo-2,3-dihydro-1H-benzo[b]azepine-4-carboxylate
• Formula: C12 H10 Br N O3
• Calculated formula: C12 H10 Br N O3
• SMILES: Brc1ccc2c(NC(=O)CC(=C2)C(=O)OC)c1
• Title of publication: Matsuda-Heck arylation of itaconates: a versatile approach to heterocycles from a renewable resource.
• Authors of publication: Krause, Andreas; Sperlich, Eric; Schmidt, Bernd
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 4292 - 4302
• a: 23.452 ± 0.005 Å
• b: 4.5449 ± 0.0009 Å
• c: 22.939 ± 0.005 Å
• α: 90°
• β: 111.31 ± 0.03°
• γ: 90°
• Cell volume: 2277.8 ± 0.9 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 K
• Number of distinct elements: 5
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No