Information card for entry 2017675

Structure parameters

• Chemical name: 5-Acetyl-2-chloro-8,11-dimethyl-5,6,11,12- tetrahydrodibenzo[<i>b</i>,<i>f</i>]azocine
• Formula: C19 H20 Cl N O
• Calculated formula: C19 H20 Cl N O
• SMILES: c1c(ccc2N(Cc3cc(ccc3C(Cc12)C)C)C(=O)C)Cl
• Title of publication: Ring conformations and intermolecular interactions in two fused dibenzoazocines
• Authors of publication: Yepes, Andrés F.; Jaimes, Ederson; Bahsas, Ali; Palma, Alirio; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o284 - o288
• a: 8.3396 ± 0.0003 Å
• b: 21.7131 ± 0.0007 Å
• c: 9.201 ± 0.0003 Å
• α: 90°
• β: 106.683 ± 0.002°
• γ: 90°
• Cell volume: 1595.97 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes