Information card for entry 7158502

Structure parameters

• Chemical name: Methyl 6-methyl-6,7-dihydro-5H-benzo[c]pyrido[2,3-e]azepine-10-carboxylate
• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• Title of publication: An amine template strategy to construct successive C-C bonds: synthesis of benzo[<i>h</i>]quinolines by a deaminative ring contraction cascade.
• Authors of publication: McFadden, Timothy Patrick; Nwachukwu, Chideraa Iheanyi; Roberts, Andrew George
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 1379 - 1385
• a: 9.9992 ± 0.0005 Å
• b: 11.29 ± 0.0005 Å
• c: 12.2822 ± 0.0006 Å
• α: 90°
• β: 105.733 ± 0.002°
• γ: 90°
• Cell volume: 1334.6 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No