Information card for entry 7154784

Structure parameters

• Chemical name: 3-fluorobicyclo[1.1.1]pentane-1-carboxylic acid
• Formula: C6 H7 F O2
• Calculated formula: C6 H7 F O2
• SMILES: C(=O)(C12CC(C1)(C2)F)O
• Title of publication: Radical fluorination powered expedient synthesis of 3-fluorobicyclo[1.1.1]pentan-1-amine.
• Authors of publication: Goh, Yi Ling; Adsool, Vikrant A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 48
• Pages of publication: 11597 - 11601
• a: 5.391 ± 0.0006 Å
• b: 5.4434 ± 0.0006 Å
• c: 11.1433 ± 0.0012 Å
• α: 84.283 ± 0.008°
• β: 78.772 ± 0.009°
• γ: 68.545 ± 0.007°
• Cell volume: 298.37 ± 0.06 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No