Information card for entry 7251000

Structure parameters

• Chemical name: N-(pyrimidin-2-yl)heptanamide
• Formula: C11 H17 N3 O
• Calculated formula: C11 H17 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: 5.404 ± 0.0003 Å
• b: 9.4516 ± 0.0004 Å
• c: 11.8359 ± 0.0003 Å
• α: 86.634 ± 0.003°
• β: 78.835 ± 0.003°
• γ: 74.9 ± 0.004°
• Cell volume: 572.59 ± 0.04 ų
• Cell temperature: 210 ± 0.1 K
• Ambient diffraction temperature: 210 ± 0.1 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: 0.0544
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No