Information card for entry 7110252

Structure parameters

• Formula: C15 H20 Br O4
• Calculated formula: C15 H20 Br O4
• SMILES: BrC1=CC(=CC21CCC1(OCCO1)CC2)C(=O)OCC
• Title of publication: Palladium-catalyzed intermolecular [3 + 2] carbocyclization of alkynols and propiolates: an efficient entry to halo-cyclopentadienes
• Authors of publication: Yang Gao; Wanqing Wu; Huawen Huang; Yubing Huang; Huanfeng Jiang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 846
• a: 5.7661 ± 0.0001 Å
• b: 11.1691 ± 0.0002 Å
• c: 22.752 ± 0.0005 Å
• α: 90°
• β: 91.966 ± 0.002°
• γ: 90°
• Cell volume: 1464.42 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No