Information card for entry 4034769

Structure parameters

• Formula: C22 H19 Cl2 N7 O3 S
• Calculated formula: C22 H19 Cl2 N7 O3 S
• SMILES: C1(=S)Nc2c(C(=O)N1)nc(c(c1[nH]c3ccccc3n1)n2)c1c(cc(cc1)Cl)Cl.O.N(C)(C=O)C
• 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: 15.5695 ± 0.0018 Å
• b: 10.944 ± 0.0012 Å
• c: 14.1194 ± 0.0018 Å
• α: 90°
• β: 95.015 ± 0.007°
• γ: 90°
• Cell volume: 2396.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1732
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No