Information card for entry 1549433

Structure parameters

• Formula: C8.5 H12.5 Cl1.5 I N O
• Calculated formula: C8.5 H12.5 Cl1.5 I N O
• SMILES: IC12CC(C1)(C2)C(C(=O)N)C.ClC(Cl)Cl
• Title of publication: Synthesis and applications of highly functionalized 1-halo-3-substituted bicyclo[1.1.1]pentanes.
• Authors of publication: Caputo, Dimitri F. J.; Arroniz, Carlos; Dürr, Alexander B; Mousseau, James J.; Stepan, Antonia F.; Mansfield, Steven J.; Anderson, Edward A.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 5295 - 5300
• a: 25.6568 ± 0.0011 Å
• b: 9.9841 ± 0.0003 Å
• c: 9.988 ± 0.0004 Å
• α: 90°
• β: 95.639 ± 0.004°
• γ: 90°
• Cell volume: 2546.15 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections: 0.1106
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9969
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No