Information card for entry 4513563

Structure parameters

• Formula: C15 H18 N2 O5
• Calculated formula: C15 H18 N2 O5
• SMILES: OCc1c(c(O)c([nH+]c1)C)CO.O=C([O-])c1ccc(N)cc1
• Title of publication: Multicomponent Adducts of Pyridoxine: An Evaluation of the Formation of Eutectics and Molecular Salts
• Authors of publication: Ganduri, Ramesh; Cherukuvada, Suryanarayan; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3474
• a: 6.993 ± 0.0007 Å
• b: 12.7693 ± 0.0008 Å
• c: 15.8817 ± 0.0015 Å
• α: 89.049 ± 0.006°
• β: 89.901 ± 0.008°
• γ: 81.41 ± 0.007°
• Cell volume: 1402.1 ± 0.2 ų
• Cell temperature: 99.99 ± 0.11 K
• Ambient diffraction temperature: 99.99 ± 0.11 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: 0.1383
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No