Information card for entry 2021621

Structure parameters

• Chemical name: (<i>RS</i>)-5-Acetyl-2-chloro-11-methyl-5,6,11,12-tetrahydrobenzo[<i>b</i>,<i>f</i>]azocine
• Formula: C18 H18 Cl N O
• Calculated formula: C18 H18 Cl N O
• SMILES: c1c(Cl)ccc2N(Cc3ccccc3C(Cc12)C)C(=O)C
• Title of publication: A concise and efficient concurrent synthesis of 6,11-dihydrodibenzo[<i>b</i>,<i>e</i>]azepines and 5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocines and their conversion to 4-oxo-8,13-dihydro-4<i>H</i>-benzo[5,6]azepino[3,2,1-<i>ij</i>]quinoline-5-carboxylates and <i>N</i>-acetyl-5,6,11,12-tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocines: synthetic sequence, spectroscopic characterization and the structures of two products
• Authors of publication: Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 8.333 ± 0.005 Å
• b: 20.8 ± 0.014 Å
• c: 9.186 ± 0.006 Å
• α: 90°
• β: 107.857 ± 0.017°
• γ: 90°
• Cell volume: 1515.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes