Information card for entry 7116306

Structure parameters

• Formula: C25 H18 O3
• Calculated formula: C25 H18 O3
• SMILES: C(=O)([C@@]12C(=O)c3ccccc3[C@H]2C(=C1c1ccccc1)c1ccccc1)OC.C(=O)([C@]12C(=O)c3ccccc3[C@@H]2C(=C1c1ccccc1)c1ccccc1)OC
• Title of publication: An efficient route to highly strained cyclobutenes: indium-catalyzed reactions of enynals with alkynes.
• Authors of publication: Liang, Renxiao; Jiang, Huanfeng; Zhu, Shifa
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 25
• Pages of publication: 5530 - 5533
• a: 11.129 ± 0.0001 Å
• b: 10.015 ± 0.0001 Å
• c: 16.4841 ± 0.0002 Å
• α: 90°
• β: 94.211 ± 0.001°
• γ: 90°
• Cell volume: 1832.31 ± 0.03 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: 0.04
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No