Information card for entry 1518104

Structure parameters

• Formula: C15 H13 Cl2 N O6
• Calculated formula: C15 H13 Cl2 N O6
• SMILES: C1(=O)c2ccccc2C(=O)N1C(CC(C(=O)OC)(C(=O)OC)Cl)Cl
• Title of publication: Ring-opening 1,3-dichlorination of donor-acceptor cyclopropanes by iodobenzene dichloride.
• Authors of publication: Garve, Lennart K. B.; Barkawitz, Philip; Jones, Peter G.; Werz, Daniel B.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5804 - 5807
• a: 13.0065 ± 0.0004 Å
• b: 9.6974 ± 0.0003 Å
• c: 13.4106 ± 0.0005 Å
• α: 90°
• β: 108.156 ± 0.004°
• γ: 90°
• Cell volume: 1607.25 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No