Information card for entry 7156025

Structure parameters

• Chemical name: 4-(4-fluorophenyl)-1,3-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
• Formula: C13 H14 F N O
• Calculated formula: C13 H14 F N O
• SMILES: Fc1ccc([C@@H]2N(C(=O)[C@@]3([C@H]2C3)C)C)cc1.Fc1ccc([C@H]2N(C(=O)[C@]3([C@@H]2C3)C)C)cc1
• Title of publication: Intramolecular nucleophilic addition of carbanions generated from N-benzylamides to cyclopropenes.
• Authors of publication: Maslivetc, Vladimir; Barrett, Colby; Aksenov, Nicolai A.; Rubina, Marina; Rubin, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 285 - 294
• a: 11.0397 ± 0.0005 Å
• b: 10.6042 ± 0.0003 Å
• c: 19.2081 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2248.64 ± 0.16 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0736
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No