Information card for entry 7108614

Structure parameters

• Common name: Xu XXU-NOH-Br
• Chemical name: Xu XXU-NOH-Br
• Formula: C18 H14 Br N O2
• Calculated formula: C18 H14 Br N O2
• SMILES: Brc1ccc(cc1)c1nc(c(OC)o1)/C=C/c1ccccc1
• Title of publication: Efficient synthesis of oxazoles by dirhodium(II)-catalyzed reactions of styryl diazoacetate with oximes
• Authors of publication: Xinfang Xu; Peter Y. Zavalij; Wenhao Hu; Michael P. Doyle
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11522
• a: 7.0327 ± 0.0005 Å
• b: 9.2545 ± 0.0007 Å
• c: 12.4679 ± 0.0009 Å
• α: 82.8208 ± 0.0011°
• β: 77.3755 ± 0.0011°
• γ: 73.6561 ± 0.0012°
• Cell volume: 758.1 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No