Information card for entry 1558158

Structure parameters

• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: O1[C@]2([C@]3(OCCCC3)[C@H](CC2(C)C)C1(C)C)c1ccccc1
• Title of publication: Heterogeneous catalysis for the tandem cyclisation of unsaturated alcohols
• Authors of publication: Seijo, Lorenzo; Ondet, Pierrick; Olivero, Sandra; Duñach, Elisabet
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 25
• Pages of publication: 10479 - 10483
• a: 8.5365 ± 0.0003 Å
• b: 12.2999 ± 0.0003 Å
• c: 16.448 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1727.01 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No