Information card for entry 7158179

Structure parameters

• Formula: C13 H8 Cl N3 O
• Calculated formula: C13 H8 Cl N3 O
• SMILES: ClC#Cc1cnc(NC(=O)c2ncccc2)cc1
• Title of publication: Intermolecular binding preferences of haloethynyl halogen-bond donors as a function of molecular electrostatic potentials in a family of <i>N</i>-(pyridin-2-yl)amides.
• Authors of publication: Abeysekera, Amila M.; Averkiev, Boris B.; Le Magueres, Pierre; Aakeröy, Christer B
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 30
• Pages of publication: 6671 - 6681
• a: 3.7981 ± 0.0001 Å
• b: 11.5441 ± 0.0002 Å
• c: 25.4972 ± 0.0004 Å
• α: 90°
• β: 91.106 ± 0.002°
• γ: 90°
• Cell volume: 1117.73 ± 0.04 ų
• Cell temperature: 100 ± 0.18 K
• Ambient diffraction temperature: 100 ± 0.18 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1059
• 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