Information card for entry 2010113

Structure parameters

• Formula: C9 H11 Cl N6 O2
• Calculated formula: C9 H11 Cl N6 O2
• SMILES: ClCCn1nnc2n(c1=O)cnc2C(=O)N(C)C
• Title of publication: DCMCIT, an analogue of the antitumour drugs mitozolomide and temozolomide
• Authors of publication: Lowe, P.R.; Schwalbe, C.H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 1629 - 1631
• a: 9.078 ± 0.002 Å
• b: 7.518 ± 0.005 Å
• c: 9.78 ± 0.002 Å
• α: 90°
• β: 112.71 ± 0.01°
• γ: 90°
• Cell volume: 615.7 ± 0.5 ų
• Cell temperature: 290 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0405
• Goodness-of-fit parameter for significantly intense reflections: 0.8
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No