Information card for entry 7108238

Structure parameters

• Chemical name: (Z)-Ethyl 2-(5-bromoisobenzofuran-1(3H)-ylidene)acetate
• Formula: C12 H11 Br O3
• Calculated formula: C11.999 H10.998 Br O3
• Title of publication: Organic acid induced olefination reaction of lactones
• Authors of publication: Hikaru Yanai; Takeo Taguchi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8967
• a: 13.2003 ± 0.001 Å
• b: 11.6716 ± 0.0009 Å
• c: 7.281 ± 0.0006 Å
• α: 90°
• β: 91.843 ± 0.001°
• γ: 90°
• Cell volume: 1121.19 ± 0.15 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No