Information card for entry 4031559

Structure parameters

• Formula: C12 H12 Cl N O3
• Calculated formula: C12 H12 Cl N O3
• SMILES: Cc1ccc(cc1)C(=O)N/C=C(/C(=O)OC)Cl
• Title of publication: Stereoselective Chlorination and Bromination of Enamides and Enamines via an Electrostatic Attraction Effect Using (1,1-Diacetoxyiodo)benzene and a Halide Source.
• Authors of publication: Xing, Linlin; Li, Chunbao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10000 - 10008
• a: 6.181 ± 0.004 Å
• b: 7.296 ± 0.004 Å
• c: 14.295 ± 0.009 Å
• α: 104.493 ± 0.019°
• β: 92.4 ± 0.03°
• γ: 101.853 ± 0.019°
• Cell volume: 607.9 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No