Information card for entry 1519423

Structure parameters

• Formula: C15 H20 N2 O2
• Calculated formula: C15 H20 N2 O2
• SMILES: N(C(=O)[C@H]1[C@@H](c2ccccc2)C1)[C@H](C(=O)N)C(C)C
• Title of publication: Asymmetric C‒H functionalization of cyclopropanes using an isoleucine-NH2bidentate directing group
• Authors of publication: Kim, Jinhee; Sim, Mikyung; Kim, Namhoon; Hong, Sungwoo
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3611
• a: 9.4882 ± 0.0018 Å
• b: 10.3774 ± 0.0019 Å
• c: 15.575 ± 0.003 Å
• α: 90°
• β: 107.509 ± 0.006°
• γ: 90°
• Cell volume: 1462.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1687
• Residual factor for significantly intense reflections: 0.1445
• Weighted residual factors for significantly intense reflections: 0.3846
• Weighted residual factors for all reflections included in the refinement: 0.3965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No