Information card for entry 1547211

Structure parameters

• Formula: C19 H22 N2 O
• Calculated formula: C19 H22 N2 O
• SMILES: [C@H]1([C@@H](C)NC(=O)[C@H]([C@H](c2ccccc2)N1)C)c1ccccc1.[C@@H]1([C@H](C)NC(=O)[C@@H]([C@@H](c2ccccc2)N1)C)c1ccccc1
• Title of publication: Synthesis, crystal structures and docking studies of 2,7-diphenyl-1,4-diazepan-5-one derivatives
• Authors of publication: Maheshwaran Velusamy; Sethuvasan Sreenivasan; Ravichandran Kandasamy; Ponnuswamy Subbu; Sugumar Paramasivam; Ponnuswamy Mondikalipudur Nanjappagounder
• Journal of publication: Chemistry Central Journal
• Year of publication: 2015
• Journal volume: 9
• Pages of publication: 17
• a: 11.198 ± 0.0005 Å
• b: 12.291 ± 0.0008 Å
• c: 13.361 ± 0.0004 Å
• α: 93.151 ± 0.005°
• β: 97.65 ± 0.003°
• γ: 92.66 ± 0.004°
• Cell volume: 1817.13 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No