Information card for entry 1505545

Structure parameters

• Common name: 07112a
• Formula: C13 H14 Br N O3
• Calculated formula: C13 H14 Br N O3
• SMILES: Br[C@@H]1CCO[C@H]1N1C(=O)OC[C@H]1c1ccccc1
• Title of publication: A stereoselective intramolecular halo-etherification of chiral enamides in the synthesis of halogenated cyclic ethers.
• Authors of publication: Ko, Changhong; Hsung, Richard P.; Al-Rashid, Ziyad F; Feltenberger, John B.; Lu, Ting; Yang, Jin-Haek; Wei, Yonggang; Zificsak, Craig A.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 4459 - 4462
• a: 20.682 ± 0.004 Å
• b: 5.9165 ± 0.001 Å
• c: 11.67 ± 0.002 Å
• α: 90°
• β: 115.333 ± 0.002°
• γ: 90°
• Cell volume: 1290.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No