Information card for entry 2100504

Structure parameters

• Formula: C9 H12 N2 O2
• Calculated formula: C9 H12 N2 O2
• SMILES: n1c(c(c(c(c1)CO)/C=N/C)O)C
• 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: 11.046 ± 0.002 Å
• b: 4.8739 ± 0.0008 Å
• c: 18.027 ± 0.003 Å
• α: 90°
• β: 106.728 ± 0.005°
• γ: 90°
• Cell volume: 929.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No