Information card for entry 7150422

Structure parameters

• Formula: C10 H12 N4 S
• Calculated formula: C10 H12 N4 S
• SMILES: S1CCCc2cn(c3nc(N)nc1c23)C
• Title of publication: The syntheses and properties of tricyclic pyrrolo[2,3-d]pyrimidine analogues of S6-methylthioguanine and O6-methylguanine.
• Authors of publication: Hornillo-Araujo, Ana R; Burrell, Adam J. M.; Aiertza, Miren K.; Shibata, Takayuki; Hammond, David M.; Edmont, Dolorès; Adams, Harry; Margison, Geoffrey P.; Williams, David M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1723 - 1729
• a: 7.8532 ± 0.0012 Å
• b: 12.4259 ± 0.0019 Å
• c: 11.0895 ± 0.0017 Å
• α: 90°
• β: 108.807 ± 0.002°
• γ: 90°
• Cell volume: 1024.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No