Information card for entry 4025863

Structure parameters

• Formula: C15 H19 N5 O4 S
• Calculated formula: C15 H19 N5 O4 S
• SMILES: S(=O)(=O)(N1CC(=C)n2c1nc(nc2=O)N(C)Cc1ccccc1)C.O
• Title of publication: Synthesis of 7-Aza-5-deazapurine Analogues via Copper(I)-Catalyzed Hydroamination of Alkynes and 1-Iodoalkynes
• Authors of publication: Larissa B. Krasnova; Jason E. Hein; Valery V. Fokin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8662 - 8665
• a: 18.5439 ± 0.0017 Å
• b: 8.3721 ± 0.0008 Å
• c: 21.282 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3304.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No