Information card for entry 7109429

Structure parameters

• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• SMILES: c1(C(=O)OCC)c(OC)cc2cc1CCc1cccc(CC2)c1
• Title of publication: First asymmetric synthesis of planar chiral [2.2]metacyclophanes
• Authors of publication: Marco Blangetti; Helge Muller-Bunz; Donal F. O'Shea
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6125
• a: 8.15436 ± 0.00007 Å
• b: 8.76221 ± 0.00007 Å
• c: 12.131 ± 0.0001 Å
• α: 90°
• β: 107.081 ± 0.001°
• γ: 90°
• Cell volume: 828.53 ± 0.013 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No