Information card for entry 1553432

Structure parameters

• Common name: 4a
• Chemical name: 4a
• Formula: C23 H15 Cl3 N2 O2
• Calculated formula: C23 H15 Cl3 N2 O2
• SMILES: c1(cccc2c1nccc2)N1c2ccc(cc2Oc2c(C1=O)cccc2)Cl.C(Cl)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: 7.7032 ± 0.001 Å
• b: 16.441 ± 0.002 Å
• c: 14.9629 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1895 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No