Information card for entry 7151466

Structure parameters

• Formula: C14 H11 Cl2 N O4
• Calculated formula: C14 H11 Cl2 N O4
• SMILES: Cl[C@]1(N2C(=O)c3ccccc3C2=O)C(=O)OC([C@H]1Cl)(C)C.Cl[C@@]1(N2C(=O)c3ccccc3C2=O)C(=O)OC([C@@H]1Cl)(C)C
• Title of publication: Allylic halogenation of unsaturated amino acidsElectronic supplementary information (ESI) available: synthesis and characterisation of compounds 14?20 and 24?26. See http://www.rsc.org/suppdata/ob/b3/b303719c/
• Authors of publication: Easton, Christopher J.; Edwards, Alison J.; McNabb, Stephen B.; Merrett, Martin C.; O'Connell, Jenny L.; Simpson, Gregory W.; Simpson, Jamie S.; Willis, Anthony C.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 14
• Pages of publication: 2492
• a: 7.4491 ± 0.0005 Å
• b: 13.6937 ± 0.001 Å
• c: 13.8646 ± 0.001 Å
• α: 90°
• β: 91.317 ± 0.003°
• γ: 90°
• Cell volume: 1413.9 ± 0.17 ų
• Cell temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No