Information card for entry 2240739

Structure parameters

• Chemical name: 1-[(2<i>S</i>,4<i>R</i>)-6-Fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
• Formula: C14 H17 F N2 O
• Calculated formula: C14 H17 F N2 O
• SMILES: Fc1cc2[C@H](N3C(=O)CCC3)C[C@@H](Nc2cc1)C.Fc1cc2[C@@H](N3C(=O)CCC3)C[C@H](Nc2cc1)C
• Title of publication: Crystal structure of 1-[(2<i>S</i>*,4<i>R</i>*)-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
• Authors of publication: Pradeep, P. S.; Naveen, S.; Kumara, M. N.; Mahadevan, K. M.; Lokanath, N. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: 153 - 156
• a: 11.3414 ± 0.0003 Å
• b: 9.1909 ± 0.0003 Å
• c: 12.6799 ± 0.0004 Å
• α: 90°
• β: 111.569 ± 0.002°
• γ: 90°
• Cell volume: 1229.17 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes