Information card for entry 1513486

Structure parameters

• Formula: C14 H12 N4 O4 S
• Calculated formula: C14 H12 N4 O4 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)n1c(N)nc2ccc(cc12)N(=O)=O
• Title of publication: Practical Synthesis of N-Substituted Cyanamides via Tiemann Rearrangement of Amidoximes.
• Authors of publication: Lin, Chia-Chi; Hsieh, Tsung-Han; Liao, Pen-Yuan; Liao, Zhen-Yuan; Chang, Chih-Wei; Shih, Yu-Chiao; Yeh, Wen-Hsiung; Chien, Tun-Cheng
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 892 - 895
• a: 26.815 ± 0.007 Å
• b: 6.466 ± 0.002 Å
• c: 17.138 ± 0.004 Å
• α: 90°
• β: 102.188 ± 0.012°
• γ: 90°
• Cell volume: 2904.5 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1655
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No