Information card for entry 1542481

Structure parameters

• Chemical name: Ethyl 2-(5-bromo-2-iodoanilino)cyclopent-1-ene-1-carboxylate
• Formula: C14 H15 Br I N O2
• Calculated formula: C14 H15 Br I N O2
• SMILES: c1(ccc(c(c1)NC1=C(CCC1)C(=O)OCC)I)Br
• Title of publication: Ethyl 2-(5-bromo-2-iodoanilino)cyclopent-1-ene-1-carboxylate
• Authors of publication: Barnes, Paul; Storey, John M. D.; Harrison, William T. A.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x152178
• a: 7.3066 ± 0.0004 Å
• b: 7.9672 ± 0.0004 Å
• c: 12.8467 ± 0.0007 Å
• α: 72.994 ± 0.003°
• β: 86.5 ± 0.003°
• γ: 87.152 ± 0.003°
• Cell volume: 713.42 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes