Information card for entry 7250993

Structure parameters

• Chemical name: N-(5-bromopyrimidin-2-yl)octanamide
• Formula: C12 H18 Br N3 O
• Calculated formula: C12 H18 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: 5.4649 ± 0.0002 Å
• b: 10.9705 ± 0.0004 Å
• c: 12.1885 ± 0.0004 Å
• α: 92.709 ± 0.003°
• β: 102.343 ± 0.003°
• γ: 100.682 ± 0.003°
• Cell volume: 698.59 ± 0.04 ų
• Cell temperature: 210 ± 0.1 K
• Ambient diffraction temperature: 210.15 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: 0.0472
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No