Information card for entry 7247374

Structure parameters

• Formula: C8 H8 N4 O4
• Calculated formula: C8 H8 N4 O4
• SMILES: o1nc2NC(=O)C=C(C(=O)OCC)Nc2n1
• Title of publication: A co-crystal of heterobicyclic isomers as a product of the cyclocondensation reaction of 3,4-diaminofurazan with diethyl-2-oxosuccinate
• Authors of publication: Romanenko, Galina V.; Fokin, Sergey V.; Tolstikov, Svyatoslav E.; Letyagin, Gleb A.; Ovcharenko, Victor I.; Strizhenko, Kirill V.; Sheremetev, Aleksei B.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 38
• Pages of publication: 5413 - 5419
• a: 7.0461 ± 0.0007 Å
• b: 7.5519 ± 0.0006 Å
• c: 9.8725 ± 0.0009 Å
• α: 96.563 ± 0.006°
• β: 102.071 ± 0.006°
• γ: 108.791 ± 0.005°
• Cell volume: 476.88 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No