Information card for entry 2021454

Structure parameters

• Chemical name: Methyl (2<i>RS</i>,4<i>SR</i>)-7-chloro-4-(2-chloroacetoxy)-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>]azepine-2-carboxylate
• Formula: C14 H15 Cl2 N O4
• Calculated formula: C14 H15 Cl2 N O4
• SMILES: N1[C@H](C[C@H](Cc2cc(Cl)ccc12)OC(=O)CCl)C(=O)OC.N1[C@@H](C[C@@H](Cc2cc(Cl)ccc12)OC(=O)CCl)C(=O)OC
• 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: 8.858 ± 0.006 Å
• b: 9.328 ± 0.005 Å
• c: 10.526 ± 0.006 Å
• α: 96.039 ± 0.018°
• β: 112.651 ± 0.019°
• γ: 108.99 ± 0.03°
• Cell volume: 732 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes