Information card for entry 1505622

Structure parameters

• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: c1(cc(c(cc1c1ccc(cc1)C(=O)C)OC)OC)OC
• Title of publication: Simple palladium(II) precatalyst for Suzuki-Miyaura couplings: efficient reactions of benzylic, aryl, heteroaryl, and vinyl coupling partners.
• Authors of publication: Burns, Michael J.; Fairlamb, Ian J. S.; Kapdi, Anant R.; Sehnal, Petr; Taylor, Richard J. K.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5397 - 5400
• a: 5.5601 ± 0.0004 Å
• b: 8.3699 ± 0.0006 Å
• c: 31.058 ± 0.002 Å
• α: 90°
• β: 94.512 ± 0.002°
• γ: 90°
• Cell volume: 1440.88 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No