Information card for entry 1506805

Structure parameters

• Chemical name: 4-(but-1-enyl)-2,6-dimethoxyphenylpiridine-3-carboxylate
• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: c1(c(cc(cc1OC)/C=C/CC)OC)OC(=O)c1cnccc1
• Title of publication: Intramolecular H···H Interactions for the Crystal Structures of [4-((E)-But-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate and [4-((E)-Pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate; DFT Calculations on Modeled Styrene Derivatives
• Authors of publication: Grabowski, Sławomir J.; Pfitzner, Arno; Zabel, Manfred; Dubis, Alina T.; Palusiak, Marcin
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2004
• Journal volume: 108
• Journal issue: 6
• Pages of publication: 1831
• a: 9.0694 ± 0.0007 Å
• b: 22.47 ± 0.0012 Å
• c: 8.1591 ± 0.0006 Å
• α: 90°
• β: 97.872 ± 0.009°
• γ: 90°
• Cell volume: 1647.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No