Information card for entry 2020696

Structure parameters

• Chemical name: (9<i>RS</i>,15<i>RS</i>)-9-Ethyl-7,12-dimethyl-9,13b-dihydrodibenzo[<i>c</i>,<i>f</i>]thiazolo[3,2-<i>a</i>]azepin-3(2<i>H</i>)-one
• Formula: C20 H21 N O S
• Calculated formula: C20 H21 N O S
• SMILES: S1CC(=O)N2c3ccc(cc3[C@@H](c3ccc(cc3[C@@H]12)C)CC)C.S1CC(=O)N2c3ccc(cc3[C@H](c3ccc(cc3[C@H]12)C)CC)C
• 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: 18.1021 ± 0.0012 Å
• b: 12.4436 ± 0.0008 Å
• c: 14.8429 ± 0.0009 Å
• α: 90°
• β: 97.645 ± 0.003°
• γ: 90°
• Cell volume: 3313.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes