Information card for entry 4029639

Structure parameters

• Formula: C24 H22 O4
• Calculated formula: C24 H22 O4
• SMILES: [C@H]12[C@@H](CCCC1)C(=O)OCc1c(cccc1)C#Cc1c(COC2=O)cccc1.[C@@H]12[C@H](CCCC1)C(=O)OCc1c(cccc1)C#Cc1c(COC2=O)cccc1
• Title of publication: Bridged tolanes: a twisted tale.
• Authors of publication: Menning, Sebastian; Krämer, Maximilian; Duckworth, Andrew; Rominger, Frank; Beeby, Andrew; Dreuw, Andreas; Bunz, Uwe H. F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6571 - 6578
• a: 11.8725 ± 0.0016 Å
• b: 13.22 ± 0.0017 Å
• c: 12.4188 ± 0.0016 Å
• α: 90°
• β: 102.876 ± 0.003°
• γ: 90°
• Cell volume: 1900.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No