Information card for entry 1513488

Structure parameters

• Formula: C14 H13 N3 O2 S
• Calculated formula: C14 H13 N3 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2c1cccc2
• 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: 9.7187 ± 0.0004 Å
• b: 10.3158 ± 0.0005 Å
• c: 14.7642 ± 0.0006 Å
• α: 80.652 ± 0.003°
• β: 71.319 ± 0.002°
• γ: 86.053 ± 0.003°
• Cell volume: 1383.37 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No