Information card for entry 1502544

Structure parameters

• Formula: C16 H22 N4 O4 S
• Calculated formula: C16 H22 N4 O4 S
• SMILES: S(=O)(=O)(N1C(N(C)C)=N[C@]2([C@@H]1CCCC2)C)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1C(N(C)C)=N[C@@]2([C@H]1CCCC2)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: 7.6282 ± 0.0006 Å
• b: 22.4368 ± 0.0019 Å
• c: 10.6878 ± 0.0009 Å
• α: 90°
• β: 104.129 ± 0.002°
• γ: 90°
• Cell volume: 1773.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No