Information card for entry 4029656

Structure parameters

• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: O=C1O[C@@H]2[C@H](C1)[C@]1(CC[C@@H]2[C@@H]1OC)C.O=C1O[C@H]2[C@@H](C1)[C@@]1(CC[C@H]2[C@H]1OC)C
• Title of publication: Sequential Diels-Alder Reaction/Rearrangement Sequence: Synthesis of Functionalized Bicyclo[2.2.1]heptane Derivatives and Revision of Their Relative Configuration.
• Authors of publication: Liang, Demin; Zou, Yue; Wang, Quanrui; Goeke, Andreas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6726 - 6731
• a: 6.282 ± 0.015 Å
• b: 25.09 ± 0.06 Å
• c: 6.268 ± 0.015 Å
• α: 90°
• β: 94.09 ± 0.03°
• γ: 90°
• Cell volume: 985 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No