Information card for entry 7250982

Structure parameters

• Chemical name: N-(pyrimidin-2-yl)pentanamide
• Formula: C9 H13 N3 O
• Calculated formula: C9 H13 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: 14.1135 ± 0.0005 Å
• b: 9.5709 ± 0.0003 Å
• c: 15.7423 ± 0.0005 Å
• α: 90°
• β: 114.958 ± 0.004°
• γ: 90°
• Cell volume: 1927.88 ± 0.13 ų
• Cell temperature: 294.25 ± 0.1 K
• Ambient diffraction temperature: 294.25 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No