Information card for entry 1553433

Structure parameters

• Common name: 3k
• Chemical name: 3k
• Formula: C21 H12 Cl N3 O2
• Calculated formula: C21 H12 Cl N3 O2
• SMILES: c1ccc2cccc(c2n1)N1c2c(cccn2)Oc2c(C1=O)ccc(c2)Cl
• Title of publication: Cu-catalyzed one-pot synthesis of fused oxazepinone derivatives via sp2 C‒H and O‒H cross-dehydrogenative coupling
• Authors of publication: Zhang, Zeyuan; Dai, Zhen; Ma, Xinkun; Liu, Yihan; Ma, Xiaojun; Li, Wanli; Ma, Chen
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 799
• a: 7.147 ± 0.0016 Å
• b: 7.9449 ± 0.0018 Å
• c: 16.405 ± 0.004 Å
• α: 101.767 ± 0.002°
• β: 96.018 ± 0.002°
• γ: 106.731 ± 0.0018°
• Cell volume: 859.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0561
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No