Information card for entry 1505973

Structure parameters

• Common name: Compound 5
• 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: 11.126 ± 0.014 Å
• b: 12.092 ± 0.009 Å
• c: 8.986 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1208.9 ± 1.9 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0542
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No