Information card for entry 7030431

Structure parameters

• Formula: C12 H8 O3
• Calculated formula: C12 H8 O3
• SMILES: c1(=O)c2c3ccccc3oc2cc(C)o1
• Title of publication: Pd-catalysed regioselective C-H functionalisation of 2-pyrones.
• Authors of publication: Burns, Michael J.; Thatcher, Robert J.; Taylor, Richard J. K.; Fairlamb, Ian J. S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 43
• Pages of publication: 10391 - 10400
• a: 7.1467 ± 0.0005 Å
• b: 7.3546 ± 0.0005 Å
• c: 9.3252 ± 0.0006 Å
• α: 69.76 ± 0.001°
• β: 81.892 ± 0.001°
• γ: 75.22 ± 0.001°
• Cell volume: 443.91 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No