Information card for entry 1555843

Structure parameters

• Formula: C25 H24 O4
• Calculated formula: C25 H24 O4
• SMILES: O(C(=O)[C@]1(c2ccccc2)[C@@H]2[C@H]1C=C(C=CC2)[C@@H](OC(=O)c1ccccc1)C)C.O(C(=O)[C@@]1(c2ccccc2)[C@H]2[C@@H]1C=C(C=CC2)[C@H](OC(=O)c1ccccc1)C)C
• Title of publication: Highly Selective Ring Expansion of Bicyclo[3.1.0]hexenes.
• Authors of publication: Gratia, Synthia; Mosesohn, Kathryn; Diver, Steven T.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5320 - 5323
• a: 8.8495 ± 0.0006 Å
• b: 15.8052 ± 0.0011 Å
• c: 14.3121 ± 0.001 Å
• α: 90°
• β: 95.864 ± 0.002°
• γ: 90°
• Cell volume: 1991.3 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No