Information card for entry 7247375

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: 23.936 ± 0.002 Å
• b: 5.1742 ± 0.0005 Å
• c: 7.7436 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 959.04 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No