Information card for entry 4023503

Structure parameters

• Formula: C11 H13 Br O3
• Calculated formula: C11 H13 Br O3
• SMILES: C1(=C(C(=O)C(=C(O1)OC)C)C)/C(=C/Br)C
• Title of publication: Biomimetic Synthesis of Pyrone-Derived Natural Products: Exploring Chemical Pathways from a Unique Polyketide Precursor
• Authors of publication: Serena J. Eade; Magnus W. Walter; Colin Byrne; Barbara Odell; Raphaël Rodriguez; Jack E. Baldwin; Robert M.Adlington; John E. Moses
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4830 - 4839
• a: 8.0877 ± 0.0002 Å
• b: 7.3634 ± 0.0002 Å
• c: 37.9309 ± 0.0005 Å
• α: 90°
• β: 94.7722 ± 0.0005°
• γ: 90°
• Cell volume: 2251.07 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No