Information card for entry 2012266

Structure parameters

• Common name: Ortho dimethoxybenzo-phenyldiazotropone
• Chemical name: 4,5-Dihydro-7,8-dimethoxy-1-phenyl-3H-2,3-benzodiazepin-4-one
• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• SMILES: C1(=O)NN=C(c2c(C1)cc(c(c2)OC)OC)c1ccccc1
• Title of publication: 4,5-Dihydro-7,8-dimethoxy-1-phenyl-3<i>H</i>-2,3-benzodiazepin-4-one
• Authors of publication: Bruno, Giuseppe; Nicoló, Francesco; Rotondo, Archimede; Gitto, Rosaria; Zappalá, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1225 - 1227
• a: 8.207 ± 0.002 Å
• b: 10.312 ± 0.002 Å
• c: 17.236 ± 0.002 Å
• α: 90°
• β: 95.6 ± 0.01°
• γ: 90°
• Cell volume: 1451.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes