Information card for entry 4035665

Structure parameters

• Formula: C6 H10 Cl F2 N
• Calculated formula: C6 H10 Cl F2 N
• SMILES: [Cl-].FC(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: 7.0766 ± 0.0013 Å
• b: 7.9156 ± 0.0014 Å
• c: 14.04 ± 0.003 Å
• α: 90°
• β: 102.906 ± 0.006°
• γ: 90°
• Cell volume: 766.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0737
• 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