Information card for entry 7250987

Structure parameters

• Chemical name: N-(5-bromopyrimidin-2-yl)propionamide
• Formula: C7 H8 Br N3 O
• Calculated formula: C7 H8 Br N3 O
• Title of publication: Examining intermolecular interactions in crystal structures of amide-substituted 2-aminopyrimidine derivatives
• Authors of publication: Marasinghe, Aloka A.; Averkiev, Boris B.; Aakeröy, Christer B.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 43
• Pages of publication: 7000 - 7011
• a: 11.91357 ± 0.00016 Å
• b: 12.78923 ± 0.00014 Å
• c: 13.5543 ± 0.0002 Å
• α: 116.358 ± 0.0013°
• β: 103.363 ± 0.0012°
• γ: 100.543 ± 0.001°
• Cell volume: 1701.06 ± 0.05 ų
• Cell temperature: 210 ± 0.1 K
• Ambient diffraction temperature: 210 ± 0.1 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: 0.0277
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No