Information card for entry 2100503

Structure parameters

• Formula: C22 H21 N3 O6
• Calculated formula: C22 H21 N3 O6
• SMILES: [nH+]1c(c(c(c(c1)CO)/C=N\c1ccc(cc1)C)O)C.O=C([O-])c1c(N(=O)=O)cccc1
• 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: 7.683 ± 0.005 Å
• b: 12.188 ± 0.006 Å
• c: 12.562 ± 0.006 Å
• α: 114.88 ± 0.04°
• β: 99.61 ± 0.05°
• γ: 96.03 ± 0.05°
• Cell volume: 1031.8 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1534
• 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