Information card for entry 7103472

Structure parameters

• Formula: C11 H20 I N O
• Calculated formula: C11 H20 I N O
• SMILES: I[C@@H]1[C@@](C1)(C(=O)N(C(C)C)C(C)C)C.I[C@H]1[C@](C1)(C(=O)N(C(C)C)C(C)C)C
• 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: 12.6264 ± 0.0011 Å
• b: 12.6725 ± 0.0011 Å
• c: 15.9427 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2551 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No