Information card for entry 4131581

Structure parameters

• Formula: C14 H17 Cl F3 N O
• Calculated formula: C14 H17 Cl F3 N O
• SMILES: [Cl-].FC(F)(F)[C@@]1(O)[NH2+]C([C@@]2([C@H]1C2)c1ccccc1)(C)C
• Title of publication: Enantioselective C-H Functionalization-Addition Sequence Delivers Densely Substituted 3-Azabicyclo[3.1.0]hexanes.
• Authors of publication: Pedroni, Julia; Cramer, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 36
• Pages of publication: 12398 - 12401
• a: 10.12744 ± 0.00005 Å
• b: 10.12744 ± 0.00005 Å
• c: 28.887 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2962.8 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No