Information card for entry 7105734

Structure parameters

• Formula: C18 H18 Br N O4
• Calculated formula: C18 H18 Br N O4
• SMILES: Br/C=C(/C=C/CCCCN1C(=O)c2ccccc2C1=O)\OC(=O)C
• Title of publication: The Use of Br/Cl to Promote Regioselective Gold-Catalyzed Rearrangement of Propargylic Carboxylates: Efficient Synthesis of (1Z, 3E)-1-Bromo/Chloro-2-Carboxy-1,3-Dienes from Terminally Halogenated Propargyl Carboxylates
• Authors of publication: Yanzhao Wang; Biao Lu; Liming Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2010
• Journal volume: 46
• Pages of publication: 9179
• a: 31.963 ± 0.004 Å
• b: 5.3557 ± 0.0007 Å
• c: 20.129 ± 0.003 Å
• α: 90°
• β: 100.544 ± 0.002°
• γ: 90°
• Cell volume: 3387.6 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No