Information card for entry 2021456

Structure parameters

• Chemical name: (4a<i>RS</i>,6<i>SR</i>)-9-Chloro-6-hydroxy-4a,5,6,7-tetrahydrobenzo[<i>f</i>][1,2,4]triazino[4,5-<i>a</i>]azepin-4(3<i>H</i>)-one
• Formula: C12 H12 Cl N3 O2
• Calculated formula: C12 H12 Cl N3 O2
• SMILES: C1=NNC(=O)[C@H]2C[C@H](Cc3cc(Cl)ccc3N12)O.C1=NNC(=O)[C@@H]2C[C@@H](Cc3cc(Cl)ccc3N12)O
• 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: 5.595 ± 0.004 Å
• b: 8.377 ± 0.005 Å
• c: 12.712 ± 0.008 Å
• α: 98.1 ± 0.03°
• β: 100.1 ± 0.02°
• γ: 101.76 ± 0.03°
• Cell volume: 564.5 ± 0.6 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: 0.0493
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes