Information card for entry 4035185

Structure parameters

• Formula: C17 H14 N6 O2
• Calculated formula: C17 H14 N6 O2
• SMILES: O=C(N(c1ccc(cc1)C(=O)C=N#N)Cc1ccccc1)CN=N#N
• Title of publication: Site-Selective Conversion of Azido Groups at Carbonyl α-Positions to Diazo Groups in Diazido and Triazido Compounds.
• Authors of publication: Yokoi, Taiki; Tanimoto, Hiroki; Ueda, Tomomi; Morimoto, Tsumoru; Kakiuchi, Kiyomi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12103 - 12121
• a: 8.17797 ± 0.00015 Å
• b: 14.6247 ± 0.0003 Å
• c: 27.2033 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3253.52 ± 0.11 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No