Information card for entry 2003453

Structure parameters

• Chemical name: 3-(2-chlorethyl)-3,3,4-dihydro-4-oxoimidazo[5,1-d]-1,2,3,5-tetrazine-8- carboxylic acid
• Formula: C7 H6 Cl N5 O3
• Calculated formula: C7 H6 Cl N5 O3
• SMILES: n1nn(c(=O)n2cnc(c12)C(=O)O)CCCl
• Title of publication: 8-Acid Derivative of the Antitumour Agent Mitozolomide
• Authors of publication: Lowe, P. R.; Schwalbe, C. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 937 - 939
• a: 6.742 ± 0.001 Å
• b: 9.005 ± 0.005 Å
• c: 15.932 ± 0.002 Å
• α: 92.96 ± 0.02°
• β: 95.78 ± 0.01°
• γ: 94.45 ± 0.02°
• Cell volume: 957.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.1238
• Goodness-of-fit parameter for all reflections: 1.116
• Goodness-of-fit parameter for significantly intense reflections: 1.237
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No