Information card for entry 7204498

Structure parameters

• Formula: C42 H38 O6
• Calculated formula: C42 H38 O6
• SMILES: C(O)(c1ccccc1c1ccccc1C(O)(c1ccc(cc1)OC)c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC
• Title of publication: Synthesis of highly hindered oxepins and an azepine from bis-trityl carbenium ions: structural characterisation by NMR and X-ray crystallography
• Authors of publication: Carey, Kieran A.; Clegg, William; Elsegood, Mark R. J.; Golding, Bernard T.; Stuart Hill, M. N.; Maskill, Howard
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2673
• a: 10.162 ± 0.004 Å
• b: 12.856 ± 0.005 Å
• c: 13.729 ± 0.005 Å
• α: 74.83 ± 0.03°
• β: 71.95 ± 0.02°
• γ: 85 ± 0.02°
• Cell volume: 1645.9 ± 1.1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.1057
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for significantly intense reflections: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No