Information card for entry 7130670

Structure parameters

• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• SMILES: O(C(=O)C1=Nc2ccccc2N(c2ccccc12)C)C
• Title of publication: Fe(acac)₂/TBHP-promoted synthesis of 11-functionalized dibenzodiazepines <i>via</i> alkoxycarbonylation and carboxamidation of <i>o</i>-isocyanodiaryl amines.
• Authors of publication: Yuan, Sitian; Liu, Yi; Ni, Mengjia; Hao, Tianxin; Peng, Yiyuan; Ding, Qiuping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 78
• Pages of publication: 10985 - 10988
• a: 43.7224 ± 0.0017 Å
• b: 14.194 ± 0.0006 Å
• c: 8.7864 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5452.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No