Information card for entry 7150421

Structure parameters

• Formula: C10 H12 N4 O
• Calculated formula: C10 H12 N4 O
• SMILES: n1(cc2CCCOc3nc(nc1c23)N)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: 7.942 ± 0.0017 Å
• b: 13.862 ± 0.003 Å
• c: 8.4623 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 931.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No