Information card for entry 1502543

Structure parameters

• Formula: C13 H19 Br N4 O4 S
• Calculated formula: C13 H19 Br N4 O4 S
• SMILES: S(=O)(=O)(/N=C(/N[C@@H]([C@@H](C)Br)C)N(C)C)c1ccc(N(=O)=O)cc1.S(=O)(=O)(/N=C(/N[C@H]([C@H](C)Br)C)N(C)C)c1ccc(N(=O)=O)cc1
• Title of publication: N-Bromosuccinimide promoted one-pot synthesis of guanidine: scope and mechanism.
• Authors of publication: Zhou, Ling; Chen, Jie; Zhou, Jing; Yeung, Ying-Yeung
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5804 - 5807
• a: 14.678 ± 0.005 Å
• b: 7.811 ± 0.002 Å
• c: 15.078 ± 0.005 Å
• α: 90°
• β: 96.149 ± 0.006°
• γ: 90°
• Cell volume: 1718.7 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1358
• Residual factor for significantly intense reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.2633
• Weighted residual factors for all reflections included in the refinement: 0.27
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No