Information card for entry 7150423

Structure parameters

• Chemical name: 7-amino-3,4-dihydro-1h-5-thia-1,6,8-triazaacenaphtylene
• Formula: C9 H12 N4 O S
• Calculated formula: C9 H12 N4 O S
• SMILES: S1CCc2c[nH]c3nc(N)nc1c23.OC
• 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: 8.6545 ± 0.0012 Å
• b: 15.734 ± 0.002 Å
• c: 7.7979 ± 0.0011 Å
• α: 90°
• β: 96.473 ± 0.002°
• γ: 90°
• Cell volume: 1055.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No