Information card for entry 4029831

Structure parameters

• Formula: C18 H21 N5 O6 S
• Calculated formula: C18 H21 N5 O6 S
• SMILES: S(=O)(=O)(Oc1c2nc(nn(=O)c2ccc1N(CCO)CCO)N)c1ccc(cc1)C
• Title of publication: Toward Hypoxia-Selective DNA-Alkylating Agents Built by Grafting Nitrogen Mustards onto the Bioreductively Activated, Hypoxia-Selective DNA-Oxidizing Agent 3-Amino-1,2,4-benzotriazine 1,4-Dioxide (Tirapazamine).
• Authors of publication: Johnson, Kevin M.; Parsons, Zachary D.; Barnes, Charles L.; Gates, Kent S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 16
• Pages of publication: 7520 - 7531
• a: 11.8137 ± 0.0017 Å
• b: 7.047 ± 0.001 Å
• c: 24.199 ± 0.004 Å
• α: 90°
• β: 101.033 ± 0.002°
• γ: 90°
• Cell volume: 1977.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No