Information card for entry 4020408

Structure parameters

• Common name: 15d
• Formula: C16 H16 N6 S2
• Calculated formula: C16 H16 N6 S2
• SMILES: S(SC(C)C)C(n1nnc2c1cccc2)n1nnc2c1cccc2
• Title of publication: Benzotriazole-Assisted Thioacylation
• Authors of publication: Alan R. Katritzky; Rachel M. Witek; Valerie Rodríguez García; Prabhu P. Mohapatra; James W. Rogers; Janet Cusido; Ashraf A. A. Abdel-Fattah; Peter J. Steel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 7866 - 7881
• a: 9.8636 ± 0.0015 Å
• b: 10.2583 ± 0.0016 Å
• c: 10.4084 ± 0.0016 Å
• α: 99.58 ± 0.003°
• β: 107.887 ± 0.003°
• γ: 115.446 ± 0.002°
• Cell volume: 848.7 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No