Information card for entry 4101625

Structure parameters

• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: O(C12[C@H]3C=C[C@@H]1C[C@H]1C42[C@H](C3)COC4OC1)C.O(C12[C@@H]3C=C[C@H]1C[C@@H]1C42[C@@H](C3)COC4OC1)C
• Title of publication: The double [3 + 2] photocycloaddition reaction.
• Authors of publication: Penkett, Clive S.; Woolford, Jason A.; Day, Iain J.; Coles, Martyn P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Journal issue: 1
• Pages of publication: 4 - 5
• a: 8.6884 ± 0.0002 Å
• b: 12.1203 ± 0.0003 Å
• c: 11.8457 ± 0.0002 Å
• α: 90°
• β: 114.301 ± 0.001°
• γ: 90°
• Cell volume: 1136.9 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No