Information card for entry 2243074

Structure parameters

• Chemical name: <i>tert</i>-Butyl 1-(2-iodobenzoyl)-cyclopent-3-ene-1-carboxylate
• Formula: C17 H19 I O3
• Calculated formula: C17 H19 I O3
• SMILES: Ic1c(cccc1)C(=O)C1(CC=CC1)C(=O)OC(C)(C)C
• Title of publication: Synthesis and crystal structure of <i>tert</i>-butyl 1-(2-iodobenzoyl)cyclopent-3-ene-1-carboxylate
• Authors of publication: Yin, Dejing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1383 - 1385
• a: 9.4977 ± 0.0002 Å
• b: 9.3635 ± 0.0002 Å
• c: 19.8978 ± 0.0004 Å
• α: 90°
• β: 102.752 ± 0.001°
• γ: 90°
• Cell volume: 1725.9 ± 0.06 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No