Information card for entry 4035664

Structure parameters

• Formula: C6 H9 Cl F3 N
• Calculated formula: C6 H9 Cl F3 N
• SMILES: [Cl-].FC(F)(F)C12[NH2+]CC(C1)C2
• Title of publication: Photochemical In-Flow Synthesis of 2,4-Methanopyrrolidines: Pyrrolidine Analogues with Improved Water Solubility and Reduced Lipophilicity.
• Authors of publication: Levterov, Vadym V.; Michurin, Oleg; Borysko, Petro O.; Zozulya, Sergey; Sadkova, Iryna V.; Tolmachev, Andrey A.; Mykhailiuk, Pavel K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14350 - 14361
• a: 14.266 ± 0.002 Å
• b: 7.0245 ± 0.0011 Å
• c: 7.9744 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 799.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No