Information card for entry 2230604

Structure parameters

• Chemical name: 9-(2-Chlorobenzyloxy)-6,7-dihydro-2<i>H</i>- benzo[<i>c</i>][1,2,4]triazolo[4,3-<i>a</i>]azepin-3(5<i>H</i>)-one
• Formula: C18 H16 Cl N3 O2
• Calculated formula: C18 H16 Cl N3 O2
• SMILES: c1(ccccc1COc1ccc2c(c1)CCCn1c2n[nH]c1=O)Cl
• Title of publication: 9-(2-Chlorobenzyloxy)-6,7-dihydro-2<i>H</i>-benzo[<i>c</i>][1,2,4]triazolo[4,3-<i>a</i>]azepin-3(5<i>H</i>)-one
• Authors of publication: Jin, Da-Cheng; Zhang, Wen-Bin; Piao, Feng-Yu; Han, Rong-Bi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1821
• a: 28.421 ± 0.011 Å
• b: 8.009 ± 0.004 Å
• c: 14.896 ± 0.008 Å
• α: 90°
• β: 112.654 ± 0.018°
• γ: 90°
• Cell volume: 3129 ± 3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes