Information card for entry 1506738

Structure parameters

• Chemical name: Compound: 1-[(4R)-3-((2S)-1-methylpyrrolidin-2-yl)-4-phenyl- (1,4-dihydropyridyl)]-2,2-dimethylpropan-1-one
• Formula: C21 H28 N2 O
• Calculated formula: C21 H28 N2 O
• SMILES: O=C(N1C=C([C@H](C=C1)c1ccccc1)[C@H]1N(CCC1)C)C(C)(C)C
• Title of publication: Synthesis of C-4 substituted nicotine derivatives via an N-acylpyridinium salt of (S)-nicotine.
• Authors of publication: Comins, Daniel L.; King, Laura S.; Smith, Emilie D.; Février, Florence C
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 5059 - 5062
• a: 10.3478 ± 0.0005 Å
• b: 9.7922 ± 0.0005 Å
• c: 18.2446 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1848.68 ± 0.18 ų
• Cell temperature: 148 K
• Ambient diffraction temperature: 148 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.033
• Goodness-of-fit parameter for significantly intense reflections: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No