Information card for entry 1502545

Structure parameters

• Formula: C15 H23 N3 O2 S
• Calculated formula: C15 H23 N3 O2 S
• SMILES: S(=O)(=O)(N1C(=NC([C@@H]1C)(C)C)N(C)C)c1ccc(C)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: 8.0247 ± 0.0005 Å
• b: 9.3837 ± 0.0006 Å
• c: 21.6308 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1628.83 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No