Information card for entry 7052364

Structure parameters

• Chemical name: [1-(3-OMe-5-pyridyl)-2-(2-amino-4-methyl-6-pyrimidyl)-ethyne], NO2PhCOOH
• Formula: C20 H17 N5 O5
• Calculated formula: C20 H17 N5 O5
• SMILES: n1c(N)nc(cc1C)C#Cc1cncc(c1)OC.c1(C(=O)O)ccc(N(=O)=O)cc1
• Title of publication: Balancing intermolecular hydrogen-bond interactions for the directed assembly of binary 1 : 1 co-crystals
• Authors of publication: Christer B. Aakeröy; Nate Schultheiss; John Desper; Curtis Moore
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 1452
• a: 6.9157 ± 0.0012 Å
• b: 6.9405 ± 0.0012 Å
• c: 19.854 ± 0.004 Å
• α: 87.646 ± 0.003°
• β: 80.636 ± 0.003°
• γ: 81.138 ± 0.003°
• Cell volume: 928.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No