Information card for entry 7250998

Structure parameters

• Chemical name: N-(5-chloropyrimidin-2-yl)octanamide
• Formula: C12 H18 Cl N3 O
• Calculated formula: C12 H18 Cl 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: 4.7917 ± 0.0001 Å
• b: 7.8274 ± 0.0002 Å
• c: 18.7292 ± 0.0004 Å
• α: 98.463 ± 0.002°
• β: 97.059 ± 0.002°
• γ: 100.985 ± 0.002°
• Cell volume: 673.8 ± 0.03 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: 0.0408
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No