Information card for entry 2242817

Structure parameters

• Chemical name: 1-(2-Iodobenzoyl)-4-(pyrimidin-2-yl)piperazine
• Formula: C15 H15 I N4 O
• Calculated formula: C15 H15 I N4 O
• SMILES: N1(CCN(CC1)c1ncccn1)C(=O)c1c(I)cccc1
• Title of publication: The crystal structure of 1-(2-iodobenzoyl)-4-(pyrimidin-2-yl)piperazine: a three-dimensional hydrogen-bonded framework, augmented by π‒π stacking interactions and I···N halogen bonds
• Authors of publication: Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Furuya, Tetsundo; Akitsu, Takashiro; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 129 - 133
• a: 9.6417 ± 0.0017 Å
• b: 13.604 ± 0.002 Å
• c: 12.174 ± 0.002 Å
• α: 90°
• β: 105.155 ± 0.002°
• γ: 90°
• Cell volume: 1541.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0294
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes