Information card for entry 7130671

Structure parameters

• Formula: C17 H17 N3 O
• Calculated formula: C17 H17 N3 O
• 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: 8.4266 ± 0.0007 Å
• b: 13.3424 ± 0.0011 Å
• c: 13.1891 ± 0.0012 Å
• α: 90°
• β: 95.252 ± 0.009°
• γ: 90°
• Cell volume: 1476.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No