Information card for entry 2001310

Structure parameters

• Chemical name: 2H,3H-2-phenyl-3,4-dimethyl-6-carbonitrile 2S-[2β,3α,6β,9β]- hexahydropyrido [2,1-b][1,3,4] oxadiazin
• Formula: C16 H21 N3 O
• Calculated formula: C16 H21 N3 O
• SMILES: N#C[C@H]1CCC[C@@H]2N1N(C)[C@H]([C@@H](O2)c1ccccc1)C
• Title of publication: X-ray diffraction analysis of two hexahydropyrido[2,1-<i>b</i>][1,3,4]oxadiazines: evidence for the effect of steric congestion on anion formation at the aminonitrile centre
• Authors of publication: Chiaroni, A.; Riche, C.; Guerrier, L.; Royer, J.; Grierson, D. S.; Husson, H.-P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 1786 - 1789
• a: 11.756 ± 0.004 Å
• b: 7.564 ± 0.003 Å
• c: 17.261 ± 0.008 Å
• α: 90°
• β: 99.78 ± 0.05°
• γ: 90°
• Cell volume: 1512.6 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for significantly intense reflections: 0.51
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No