Information card for entry 1505974

Structure parameters

• Common name: Compound 7
• Formula: C12 H14 I N O
• Calculated formula: C12 H14 I N O
• SMILES: Ic1c(cccc1)N(C)C(=O)C(=C\C)\C
• Title of publication: Intramolecular asymmetric Heck reactions: evidence for dynamic kinetic resolution effects.
• Authors of publication: McDermott, Michael C.; Stephenson, G. Richard; Hughes, David L.; Walkington, Andrew J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 2917 - 2920
• a: 8.9878 ± 0.0019 Å
• b: 11.288 ± 0.004 Å
• c: 12.302 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1248.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0174
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No