Information card for entry 1502150

Structure parameters

• Formula: C22 H19 N3 O4 S
• Calculated formula: C22 H19 N3 O4 S
• SMILES: S(=O)(=O)(N1C(=N[C@@H]([C@H]1c1ccccc1)c1ccccc1)C)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1C(=N[C@H]([C@@H]1c1ccccc1)c1ccccc1)C)c1ccc(N(=O)=O)cc1
• 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: 9.2012 ± 0.0005 Å
• b: 10.9019 ± 0.0006 Å
• c: 20.4358 ± 0.0011 Å
• α: 90°
• β: 101.081 ± 0.001°
• γ: 90°
• Cell volume: 2011.71 ± 0.19 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: 0.0459
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No