Information card for entry 1502547

Structure parameters

• Formula: C18 H18 N4 O4 S
• Calculated formula: C18 H18 N4 O4 S
• SMILES: S(=O)(=O)(N1C(=N[C@H]2[C@@H]1Cc1c2cccc1)N(C)C)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1C(=N[C@@H]2[C@H]1Cc1c2cccc1)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: 7.9534 ± 0.0005 Å
• b: 9.0801 ± 0.0006 Å
• c: 12.9399 ± 0.0008 Å
• α: 101.558 ± 0.001°
• β: 105.069 ± 0.001°
• γ: 95.001 ± 0.001°
• Cell volume: 874.43 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No