Information card for entry 1517707

Structure parameters

• Formula: C10 H16 Cl N3 O3
• Calculated formula: C10 H16 Cl N3 O3
• SMILES: [Cl-].O(C(=O)N/N=C(c1c[nH+]ccc1)\C)CC.O
• Title of publication: Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide
• Authors of publication: Bozidar Cobeljic; Andrej Pevec; Iztok Turel; Marcel Swart; Dragana Mitic; Marina Milenkovic; Ivanka Markovic; Maja Jovanovic; Dusan Sladic; Marko Jeremic; Katarina Andelkovic
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 404
• Pages of publication: 5 - 12
• a: 4.7804 ± 0.0002 Å
• b: 9.9478 ± 0.0003 Å
• c: 26.2508 ± 0.001 Å
• α: 90°
• β: 93.338 ± 0.003°
• γ: 90°
• Cell volume: 1246.22 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0507
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No