Information card for entry 7121167

Structure parameters

• Formula: C9 H14 N6 O2 Si
• Calculated formula: C9 H14 N6 O2 Si
• SMILES: c1(=O)n(nnc2c(ncn12)C(=O)N)C[Si](C)(C)C
• Title of publication: Synthesis and growth-inhibitory activities of imidazo[5,1-<i>d</i>]-1,2,3,5-tetrazine-8-carboxamides related to the anti-tumour drug temozolomide, with appended silicon, benzyl and heteromethyl groups at the 3-position.
• Authors of publication: Cousin, David; Hummersone, Marc G.; Bradshaw, Tracey D.; Zhang, Jihong; Moody, Christopher J.; Foreiter, Magdalena B.; Summers, Helen S.; Lewis, William; Wheelhouse, Richard T.; Stevens, Malcolm F. G.
• Journal of publication: MedChemComm
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 545 - 553
• a: 6.0637 ± 0.0007 Å
• b: 6.3295 ± 0.0008 Å
• c: 17.0569 ± 0.0017 Å
• α: 82.559 ± 0.009°
• β: 81.097 ± 0.009°
• γ: 72.642 ± 0.01°
• Cell volume: 614.89 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2166
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No