Information card for entry 2200263

Structure parameters

• Common name: dioxypyrido[2,3-d]pyrimidine
• Chemical name: 7-(4-bromophenyl)-5-cyanomethyl-1,3-dimethyl-2,4-dioxypyrido[2,3-d]pyrimidine
• Formula: C17 H13 Br N4 O2
• Calculated formula: C17 H13 Br N4 O2
• SMILES: Brc1ccc(c2cc(c3c(N(C)C(=O)N(C)C3=O)n2)CC#N)cc1
• Title of publication: 7-(4-Bromophenyl)-5-cyanomethyl-1,3-dimethylpyrido[2,3-<i>d</i>]pyrimidine-2,4-dione
• Authors of publication: Sarkhel, Sanjay; Srivastava, Prativa; Saxena, Abhishek S.; Ram, Vishnu J.; Prasad Onkar; Shiro, Motoo; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o408 - o410
• a: 8.728 ± 0.003 Å
• b: 12.087 ± 0.004 Å
• c: 8.672 ± 0.003 Å
• α: 108.22 ± 0.03°
• β: 113.43 ± 0.02°
• γ: 91.24 ± 0.03°
• Cell volume: 786.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.099
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No