Information card for entry 2241148

Structure parameters

• Chemical name: 3,5-Bis(4,4-dimethyl-1,3-oxazolin-2-yl)-1-iodobenzene
• Formula: C16 H19 I N2 O2
• Calculated formula: C16 H19 I N2 O2
• SMILES: c1(cc(cc(c1)I)C1=NC(CO1)(C)C)C1=NC(CO1)(C)C
• Title of publication: Crystal structures of 1-bromo-3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)benzene 0.15-hydrate and 3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)-1-iodobenzene
• Authors of publication: Stein, Timo; Hoffmann, Frank; Fröba, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1125 - 1131
• a: 9.6195 ± 0.0002 Å
• b: 9.9759 ± 0.0002 Å
• c: 17.2951 ± 0.0004 Å
• α: 90°
• β: 94.648 ± 0.001°
• γ: 90°
• Cell volume: 1654.23 ± 0.06 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: 0.0182
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes