Information card for entry 7129641

Structure parameters

• Formula: C12 H9 N2 O3
• Calculated formula: C11 H9 N3 O3
• SMILES: O(C)C(=O)C1(N=N#N)C(=O)c2ccccc2C1
• Title of publication: Electrochemical α-Thiolation and Azidation of 1,3-Dicarbonyls
• Authors of publication: He, Chuan; Zhu, Liru; Guo, Yonghong; Zu, Bing; Ke, Jie
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.8656 ± 0.0004 Å
• b: 8.0258 ± 0.0004 Å
• c: 9.6858 ± 0.0005 Å
• α: 88.672 ± 0.002°
• β: 79.601 ± 0.002°
• γ: 65.232 ± 0.002°
• Cell volume: 545.14 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No