Information card for entry 4033374

Structure parameters

• Formula: C4 H3 Cl N2 O
• Calculated formula: C4 H3 Cl N2 O
• SMILES: Clc1nccn(=O)c1
• Title of publication: Regioselective Reaction of Heterocyclic N-Oxides, an Acyl Chloride, and Cyclic Thioethers.
• Authors of publication: Frei, Przemyslaw; Jones, D. Heulyn; Kay, Steven T.; McLellan, Jayde A.; Johnston, Blair F.; Kennedy, Alan R.; Tomkinson, Nicholas C. O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1510 - 1517
• a: 4.798 ± 0.0008 Å
• b: 5.6534 ± 0.0011 Å
• c: 19.038 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 516.41 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No