Information card for entry 1502149

Structure parameters

• Formula: C15 H21 Br N2 O2 S
• Calculated formula: C15 H21 Br N2 O2 S
• SMILES: S(=O)(=O)(/N=C(/N[C@@H]1[C@@H](Br)CCCC1)C)c1ccc(cc1)C.S(=O)(=O)(/N=C(/N[C@H]1[C@H](Br)CCCC1)C)c1ccc(cc1)C
• Title of publication: N-bromosuccinimide initiated one-pot synthesis of imidazoline.
• Authors of publication: Zhou, Ling; Zhou, Jing; Tan, Chong Kiat; Chen, Jie; Yeung, Ying-Yeung
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2448 - 2451
• a: 14.897 ± 0.002 Å
• b: 7.9148 ± 0.0013 Å
• c: 14.525 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1712.6 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No