Information card for entry 2229217

Structure parameters

• Chemical name: 3-(4-Bromobenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
• Formula: C16 H15 Br O4
• Calculated formula: C16 H15 Br O4
• SMILES: Brc1ccc(C=C2C(=O)OC3(OC2=O)CCCCC3)cc1
• Title of publication: 3-(4-Bromobenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
• Authors of publication: Zeng, Wu-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o426
• a: 6.6008 ± 0.0013 Å
• b: 16.784 ± 0.003 Å
• c: 13.424 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1487.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes