Information card for entry 7108573

Structure parameters

• Formula: C14 H14 Cl N3 O4
• Calculated formula: C14 H14 Cl N3 O4
• SMILES: c1cc(ccc1C(=N\OC)\CCC(=O)C(C(=O)OC)=N#N)Cl
• Title of publication: Carbenoid-mediated N-O bond insertion and its application in the synthesis of pyridines
• Authors of publication: Xinxin Qi; Lu Dai; Cheol-Min Park
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11244
• a: 26.8937 ± 0.0009 Å
• b: 10.0427 ± 0.0004 Å
• c: 12.4712 ± 0.0004 Å
• α: 90°
• β: 114.195 ± 0.002°
• γ: 90°
• Cell volume: 3072.4 ± 0.19 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No