Information card for entry 7154811

Structure parameters

• Formula: C17 H20 Cl N
• Calculated formula: C17 H20 Cl N
• SMILES: Cl[C@H](C)CN(Cc1ccccc1)Cc1ccccc1
• Title of publication: Synthetic and theoretical investigation on the one-pot halogenation of β-amino alcohols and nucleophilic ring opening of aziridinium ions.
• Authors of publication: Chen, Yunwei; Sun, Xiang; Wu, Ningjie; Li, Jingbai; Jin, Shengnan; Zhong, Yongliang; Liu, Zirui; Rogachev, Andrey; Chong, Hyun-Soon
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 920 - 939
• a: 9.547 ± 0.003 Å
• b: 7.151 ± 0.0019 Å
• c: 12.171 ± 0.003 Å
• α: 90°
• β: 111.479 ± 0.003°
• γ: 90°
• Cell volume: 773.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No