Information card for entry 2020695

Structure parameters

• Chemical name: (9<i>RS</i>,15<i>RS</i>)-9-Ethyl-11-methyl-9,13b-dihydrodibenzo[<i>c</i>,<i>f</i>]thiazolo[3,2-<i>a</i>]azepin-3(2<i>H</i>)-one
• Formula: C19 H19 N O S
• Calculated formula: C19 H19 N O S
• SMILES: S1CC(=O)N2c3ccccc3[C@@H](c3cc(ccc3[C@@H]12)C)CC.S1CC(=O)N2c3ccccc3[C@H](c3cc(ccc3[C@H]12)C)CC
• Title of publication: Three tetracyclic dibenzoazepine derivatives exhibiting different molecular conformations, different patterns of intermolecular hydrogen bonding and different modes of supramolecular aggregation
• Authors of publication: Mateus-Ruíz, Jeferson B.; Acosta Quintero, Lina M.; Palma, Alirio; Macías, Mario A.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 28 - 35
• a: 11.4261 ± 0.0005 Å
• b: 8.1847 ± 0.0003 Å
• c: 16.8243 ± 0.0006 Å
• α: 90°
• β: 93.067 ± 0.002°
• γ: 90°
• Cell volume: 1571.14 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes