Information card for entry 7103474

Structure parameters

• Formula: C16 H22 I N O
• Calculated formula: C16 H22 I N O
• SMILES: I[C@@H]1[C@@](C1)(C(=O)N(C(C)C)C(C)C)c1ccccc1
• Title of publication: Enantioselective synthesis of cyclopropylcarboxamides using s-BuLi-sparteine-mediated metallation.
• Authors of publication: Lauru, Stephanie; Simpkins, Nigel S; Gethin, David; Wilson, Claire
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 42
• Pages of publication: 5390 - 5392
• a: 8.5952 ± 0.0004 Å
• b: 23.5395 ± 0.001 Å
• c: 8.7614 ± 0.0004 Å
• α: 90°
• β: 111.232 ± 0.001°
• γ: 90°
• Cell volume: 1652.34 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0175
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No