Information card for entry 4034770

Structure parameters

• Formula: C18 H21 N7 O6 S
• Calculated formula: C18 H21 N7 O6 S
• SMILES: C1(=S)Nc2c(C(=O)N1)nc(c(C(=O)Nc1cccnc1N)n2)c1ccccc1.O.O.O.O
• Title of publication: One-Pot Synthesis of 7-(Benzimidazol-2-yl)thioxolumazine and -lumazine Derivatives via H₂SO₄-Catalyzed Rearrangement of Quinoxalinones When Exposed to 5,6-Diamino-2-mercapto- and 2,5,6-Triaminopyrimidin-4-ols.
• Authors of publication: Mamedov, Vakhid A.; Zhukova, Nataliya A.; Gubaidullin, Aidar T.; Syakaev, Victor V.; Kadyrova, Milyausha S.; Beschastnova, Tat'yana N.; Bazanova, Olga B.; Rizvanov, Il Dar Kh; Latypov, Shamil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 14942 - 14953
• a: 6.623 ± 0.003 Å
• b: 18.287 ± 0.009 Å
• c: 33.616 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4071 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.398
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No