Information card for entry 4030640

Structure parameters

• Formula: C24 H20 Br N O3 S
• Calculated formula: C24 H20 Br N O3 S
• SMILES: c1(cc2c(cc1)oc(c2N(C(=O)C(C)(C)C)C(=O)c1cccs1)c1ccccc1)Br
• Title of publication: Chemoselective intramolecular Wittig reactions for the synthesis of oxazoles and benzofurans.
• Authors of publication: Fan, Yu-Shiou; Das, Utpal; Hsiao, Ming-Yu; Liu, Meng-Hsien; Lin, Wenwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11567 - 11582
• a: 9.6599 ± 0.0004 Å
• b: 11.2115 ± 0.0005 Å
• c: 11.2494 ± 0.0005 Å
• α: 82.924 ± 0.002°
• β: 82.893 ± 0.002°
• γ: 67.717 ± 0.002°
• Cell volume: 1114.82 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No