Information card for entry 4025139

Structure parameters

• Formula: C12 H13 Br N O3 P S
• Calculated formula: C12 H13 Br N O3 P S
• SMILES: s1c(nc(c1P(=O)(OC)OC)C)c1ccc(cc1)Br
• Title of publication: Rhodium Carbene Routes to Oxazoles and Thiazoles. Catalyst Effects in the Synthesis of Oxazole and Thiazole Carboxylates, Phosphonates, and Sulfones
• Authors of publication: Baolu Shi; Alexander J. Blake; William Lewis; Ian B. Campbell; Brian D. Judkins; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 152 - 161
• a: 17.2748 ± 0.0016 Å
• b: 6.4985 ± 0.0006 Å
• c: 12.8822 ± 0.0012 Å
• α: 90°
• β: 103.233 ± 0.002°
• γ: 90°
• Cell volume: 1407.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No