Information card for entry 7109704

Structure parameters

• Formula: C29 H25 Cl N2 O3 S
• Calculated formula: C29 H25 Cl N2 O3 S
• SMILES: S(=O)(=O)(N[C@@H]([C@@]1(Cl)C(=O)N(c2c1cccc2)Cc1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Iron-catalyzed asymmetric haloamination reactions
• Authors of publication: Yunfei Cai; Xiaohua Liu; Pengfei Zhou; Yulong Kuang; Lili Lin; Xiaoming Feng
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8054
• a: 9.543 ± 0.003 Å
• b: 10.021 ± 0.004 Å
• c: 26.16 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2501.7 ± 1.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.076
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No