Information card for entry 1556079

Structure parameters

• Formula: C14 H12 Br Cl N2 O4
• Calculated formula: C14 H12 Br Cl N2 O4
• SMILES: Brc1cc(ccc1)CNC(=O)c1onc(c1C(=O)OC)CCl
• Title of publication: Selective nucleophilic chemistry in the synthesis of 5-carbamoyl-3-sulfanylmethylisoxazole-4-carboxylic acids.
• Authors of publication: Robins, Lori I.; Fettinger, James C.; Tinti, Dino S.; Kurth, Mark J.
• Journal of publication: Journal of combinatorial chemistry
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 139 - 142
• a: 11.5652 ± 0.0019 Å
• b: 4.8925 ± 0.0008 Å
• c: 13.332 ± 0.002 Å
• α: 90°
• β: 92.835 ± 0.003°
• γ: 90°
• Cell volume: 753.4 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No