Information card for entry 2100505

Structure parameters

• Formula: C16 H17 N3 O6
• Calculated formula: C16 H17 N3 O6
• SMILES: [NH+]1=C(C(=O)C(C(=C1)CO)=CNC)C.O=C([O-])c1ccc(N(=O)=O)cc1
• Title of publication: X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer
• Authors of publication: Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: 480 - 487
• a: 7.113 ± 0.002 Å
• b: 11.797 ± 0.003 Å
• c: 18.314 ± 0.005 Å
• α: 90°
• β: 94.644 ± 0.007°
• γ: 90°
• Cell volume: 1531.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0395
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No