Information card for entry 4035186

Structure parameters

• Formula: C22 H21 N3 O3 S
• Calculated formula: C22 H21 N3 O3 S
• SMILES: S(=O)(=O)(N/N=C(C(=O)N(C)c1ccccc1)/c1ccccc1)c1ccc(cc1)C
• 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: 10.37797 ± 0.00019 Å
• b: 9.68067 ± 0.00018 Å
• c: 20.4861 ± 0.0004 Å
• α: 90°
• β: 98.126 ± 0.007°
• γ: 90°
• Cell volume: 2037.49 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No