Information card for entry 1513487

Structure parameters

• Formula: C14 H12 Cl N3 O2 S
• Calculated formula: C14 H12 Cl N3 O2 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)n1c(N)nc2ccc(cc12)Cl
• 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: 8.7956 ± 0.0009 Å
• b: 10.4442 ± 0.0011 Å
• c: 10.9339 ± 0.0011 Å
• α: 69.299 ± 0.002°
• β: 67.831 ± 0.002°
• γ: 72.037 ± 0.002°
• Cell volume: 852.17 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No