Information card for entry 7200800

Structure parameters

• Formula: C8 H12 N2 O6
• Calculated formula: C8 H12 N2 O6
• SMILES: C(=O)(c1nc(C)c(C(=O)O)nc1C)O.O.O
• Title of publication: A new and efficient synthetic route for the synthesis of 3,6-dimethylpyrazine-2,5-dicarboxylic acid hydrate: molecular structure and unique supramolecular interactions
• Authors of publication: Rambaran, Varma H.; Balof, Shawna; Moody, LaMaryet; VanDerveer, Don; Holder, Alvin A.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 580 - 582
• a: 5.559 ± 0.003 Å
• b: 10.957 ± 0.005 Å
• c: 8.429 ± 0.006 Å
• α: 90°
• β: 99.21 ± 0.03°
• γ: 90°
• Cell volume: 506.8 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No