Information card for entry 4035505

Structure parameters

• Chemical name: 2-cyano-2-(2-cyanoethyl)1-methyl-3-phenylpiperidine
• Formula: C16 H19 N3
• Calculated formula: C16 H19 N3
• SMILES: N1([C@]([C@H](CCC1)c1ccccc1)(C#N)CCC#N)C.N1([C@@]([C@@H](CCC1)c1ccccc1)(C#N)CCC#N)C
• Title of publication: Domino Reaction of Pyrrolidinium Ylides: Michael Addition/[1,2]-Stevens Rearrangement.
• Authors of publication: Kowalkowska, Anna; Jończyk, Andrzej; Maurin, Jan K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 4105 - 4110
• a: 7.1292 ± 0.0001 Å
• b: 9.773 ± 0.0001 Å
• c: 21.1929 ± 0.0002 Å
• α: 90°
• β: 95.177 ± 0.001°
• γ: 90°
• Cell volume: 1470.56 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No