Information card for entry 7250997

Structure parameters

• Chemical name: N-(5-bromopyrimidin-2-yl)heptanamide
• Formula: C11 H16 Br N3 O
• Calculated formula: C11 H16 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: 11.27079 ± 0.00012 Å
• b: 5.29124 ± 0.00005 Å
• c: 21.5186 ± 0.0002 Å
• α: 90°
• β: 104.083 ± 0.001°
• γ: 90°
• Cell volume: 1244.72 ± 0.02 ų
• Cell temperature: 210 ± 0.1 K
• Ambient diffraction temperature: 210 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No