Information card for entry 2311568

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Bis[(5-chloro-2-oxo-2,3-dihydrobenzo[<i>d</i>]oxazol-3-yl)methyl]-2-phenylethanamine
• Formula: C24 H19 Cl2 N3 O4
• Calculated formula: C24 H19 Cl2 N3 O4
• SMILES: Clc1ccc2OC(=O)N(c2c1)CN(CN1C(=O)Oc2ccc(Cl)cc12)CCc1ccccc1
• Title of publication: Crystal structure and theoretical study of <i>N</i>,<i>N</i>-bis-[(5-chloro-2-oxo-2,3-di-hydro-benzo[<i>d</i>]oxazol-3-yl)meth-yl]-2-phenyl-ethanamine.
• Authors of publication: Aydın, Abdullah; Soyer, Zeynep; Akkurt, Mehmet; Büyükgüngör, Orhan
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 5
• Pages of publication: 757 - 760
• a: 7.4028 ± 0.0005 Å
• b: 7.4432 ± 0.0005 Å
• c: 22.4616 ± 0.0015 Å
• α: 97.255 ± 0.005°
• β: 90.274 ± 0.005°
• γ: 114.784 ± 0.005°
• Cell volume: 1112.36 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1163
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No