Information card for entry 7153344

Structure parameters

• Formula: C11 H11 N3 O
• Calculated formula: C11 H11 N3 O
• SMILES: [nH]1nc(cc1)C(=O)Nc1ccc(cc1)C
• Title of publication: 1,3-Dipolar cycloadditions of 2-thio-3-chloroacrylamides with diazoalkanes.
• Authors of publication: Kissane, Marie; Lawrence, Simon E.; Maguire, Anita R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2735 - 2748
• a: 15.936 ± 0.005 Å
• b: 6.1614 ± 0.001 Å
• c: 10.962 ± 0.003 Å
• α: 90°
• β: 108.19 ± 0.03°
• γ: 90°
• Cell volume: 1022.5 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• 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: 0.117
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No