Information card for entry 4031355

Structure parameters

• Formula: C14 H16 O
• Calculated formula: C14 H16 O
• SMILES: O1[C@@H]2[C@H]1CCCC[C@H]1c3ccccc3[C@@H]21.O1[C@H]2[C@@H]1CCCC[C@@H]1c3ccccc3[C@H]21
• Title of publication: Accelerating a Mechanically Driven anti-Woodward-Hoffmann Ring Opening with a Polymer Lever Arm Effect.
• Authors of publication: Wang, Junpeng; Kouznetsova, Tatiana B.; Niu, Zhenbin; Rheingold, Arnold L.; Craig, Stephen L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 23
• Pages of publication: 11895 - 11898
• a: 8.7839 ± 0.0005 Å
• b: 9.3731 ± 0.0006 Å
• c: 13.6419 ± 0.001 Å
• α: 90°
• β: 107.534 ± 0.002°
• γ: 90°
• Cell volume: 1070.99 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0927
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No