Information card for entry 1544394

Structure parameters

• Formula: C23 H22 O
• Calculated formula: C23 H22 O
• SMILES: C1(=O)[C@@]2(C(=C3[C@]1(CC2)CCCC3)c1ccccc1)c1ccccc1.C1(=O)[C@]2(C(=C3[C@@]1(CC2)CCCC3)c1ccccc1)c1ccccc1
• Title of publication: Gold- and Brønsted Acid-Catalyzed Cycloisomerization of 1,8-Diynyl Vinyl Acetates to Bicyclo[2.2.1]hept-2-en-7-ones.
• Authors of publication: Chen, Xiaoyu; Day, David Philip; Teo, Wan Teng; Chan, Philip Wai Hong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 5936
• a: 7.6465 ± 0.0007 Å
• b: 11.1436 ± 0.0011 Å
• c: 11.8808 ± 0.0009 Å
• α: 116.215 ± 0.002°
• β: 94.594 ± 0.003°
• γ: 107.174 ± 0.003°
• Cell volume: 841.15 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No