Information card for entry 2021455

Structure parameters

• Chemical name: (4a<i>RS</i>,6<i>SR</i>)-9-chloro-6-hydroxy-3-(2-hydroxyethyl)-2,3,4a,5,6,7-hexahydrobenzo[<i>f</i>]pyrazino[1,2-<i>a</i>]azepine-1,4-dione
• Formula: C15 H17 Cl N2 O4
• Calculated formula: C15 H17 Cl N2 O4
• SMILES: C1(=O)CN(C(=O)[C@H]2C[C@H](Cc3cc(Cl)ccc3N12)O)CCO.C1(=O)CN(C(=O)[C@@H]2C[C@@H](Cc3cc(Cl)ccc3N12)O)CCO
• Title of publication: A concise and versatile route to tetrahydro-1-benzazepines carrying [<i>a</i>]-fused heterocyclic units: synthetic sequence and spectroscopic characterization, and the molecular and supramolecular structures of one intermediate and two products
• Authors of publication: Guerrero, Sergio A.; Ramírez, Juan E.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• a: 9.198 ± 0.006 Å
• b: 10.586 ± 0.007 Å
• c: 15.223 ± 0.011 Å
• α: 90°
• β: 105.56 ± 0.02°
• γ: 90°
• Cell volume: 1427.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes