Information card for entry 7158501

Structure parameters

• Common name: deoxytoddaquinoline
• Chemical name: 6-methyl-6,7-dihydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]pyrido[2,3-e]azepine
• Formula: C15 H14 N2 O2
• Calculated formula: C15 H14 N2 O2
• SMILES: O1COc2c1cc1c(c2)CN(Cc2c1nccc2)C
• 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: 7.6358 ± 0.0009 Å
• b: 9.0784 ± 0.0011 Å
• c: 9.7663 ± 0.0013 Å
• α: 109.932 ± 0.003°
• β: 107.117 ± 0.003°
• γ: 92.339 ± 0.003°
• Cell volume: 600.71 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No