Information card for entry 7221837

Structure parameters

• Formula: C22 H24 O2
• Calculated formula: C22 H24 O2
• SMILES: O1C[C@]2([C@@H](OC[C@@]3([C@H]1C3)c1ccc(cc1)C)C2)c1ccc(cc1)C
• Title of publication: Synthesis of 1,5-Dioxocanes via the Two-Fold C-O Bond Forming Nucleophilic 4+4-Cyclodimerization of Cycloprop-2-en-1-ylmethanols
• Authors of publication: Edwards, Andrew Stephen; Bennin, Trevor; Rubina, Marina; Rubin, Michael
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 19.9651 ± 0.0007 Å
• b: 6.1398 ± 0.0002 Å
• c: 15.2881 ± 0.0006 Å
• α: 90°
• β: 116.927 ± 0.001°
• γ: 90°
• Cell volume: 1670.87 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No