Information card for entry 1513413

Structure parameters

• Formula: C17 H16 Cl N O3
• Calculated formula: C17 H16 Cl N O3
• SMILES: c1ccccc1[C@H]([C@H](C(=O)N(C)c1ccccc1)Cl)OC=O
• Title of publication: PhICl2 and Wet DMF: An Efficient System for Regioselective Chloroformyloxylation/α-Chlorination of Alkenes/α,β-Unsaturated Compounds.
• Authors of publication: Liu, Le; Zhang-Negrerie, Daisy; Du, Yunfei; Zhao, Kang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 436 - 439
• a: 7.799 ± 0.004 Å
• b: 10.222 ± 0.005 Å
• c: 20.921 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1667.9 ± 1.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No