Information card for entry 1549436

Structure parameters

• Formula: C12 H12 I N O2
• Calculated formula: C12 H12 I N O2
• SMILES: IC12CC(C1)(C2)Cc1ccc(N(=O)=O)cc1
• 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: 12.8692 ± 0.0002 Å
• b: 8.4534 ± 0.0001 Å
• c: 11.4743 ± 0.0002 Å
• α: 90°
• β: 99.0055 ± 0.0015°
• γ: 90°
• Cell volume: 1232.88 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0278
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No