Information card for entry 1513489

Structure parameters

• Formula: C16 H14 N2 O2 S
• Calculated formula: C16 H14 N2 O2 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N(C#N)/C=C/c1ccccc1
• 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: 8.2877 ± 0.0012 Å
• b: 8.7172 ± 0.0016 Å
• c: 10.9347 ± 0.0018 Å
• α: 88.867 ± 0.007°
• β: 74.001 ± 0.006°
• γ: 73.228 ± 0.007°
• Cell volume: 725.5 ± 0.2 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: 0.1602
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No