Information card for entry 4028812

Structure parameters

• Formula: C10 H8 Br N O2
• Calculated formula: C10 H8 Br N O2
• SMILES: Brc1ccc2OC(=O)N(c2c1)CC=C
• Title of publication: Synthesis of 3-Alkylbenzoxazolones from N-Alkyl-N-arylhydroxylamines by Contiguous O-Trichloroacetylation, Trichloroacetoxy ortho-Shift, and Cyclization Sequence
• Authors of publication: Ram N. Ram; Vineet Kumar Soni
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11935 - 11947
• a: 9.856 ± 0.005 Å
• b: 13.199 ± 0.006 Å
• c: 7.922 ± 0.004 Å
• α: 90°
• β: 109.051 ± 0.008°
• γ: 90°
• Cell volume: 974.1 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1006
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No