Information card for entry 7103473

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.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: 8.7467 ± 0.0005 Å
• b: 12.9523 ± 0.0007 Å
• c: 14.2629 ± 0.0008 Å
• α: 90°
• β: 91.149 ± 0.001°
• γ: 90°
• Cell volume: 1615.52 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0232
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No