Information card for entry 2108680

Structure parameters

• Chemical name: L-ascorbic acid picolinic acid cocrystal
• Formula: C12 H13 N O8
• Calculated formula: C12 H13 N O8
• SMILES: O[C@H]([C@H]1OC(=O)C(=C1O)O)CO.O=C([O-])c1[nH+]cccc1
• Title of publication: A cocrystal of <small>L</small>-ascorbic acid with picolinic acid: the role of O—H···O, N—H···O and C—H···O hydrogen bonds and <small>L</small>-ascorbic acid conformation in structure stabilization
• Authors of publication: Evtushenko, Diana N.; Arkhipov, Sergey G.; Fateev, Alexander V.; Izaak, Tatyana I.; Egorova, Lidia A.; Skorik, Nina A.; Vodyankina, Olga V.; Boldyreva, Elena V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• a: 29.1612 ± 0.0004 Å
• b: 9.207 ± 0.0001 Å
• c: 4.7387 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1272.28 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes