Information card for entry 7203969

Structure parameters

• Common name: tris-(O-allyl)CTV
• Chemical name: 2,7,12,-trimethoxy-3,8,13-tri(prop-1-enoxy)-10,15-dihydro-5H-tribenzo [a,d,g]cyclononene
• Formula: C33 H36 O6
• Calculated formula: C33 H36 O6
• SMILES: O(c1cc2Cc3c(cc(OCC=C)c(OC)c3)Cc3cc(OC)c(OCC=C)cc3Cc2cc1OC)CC=C
• Title of publication: Clean, efficient syntheses of cyclotriveratrylene (CTV) and tris-(O-allyl)CTV in an ionic liquid
• Authors of publication: Scott, Janet L.; MacFarlane, Douglas R.; Raston, Colin L.; Teoh, Ching Mei
• Journal of publication: Green Chemistry
• Year of publication: 2000
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 123
• a: 14.4429 ± 0.0005 Å
• b: 8.0609 ± 0.0003 Å
• c: 24.3908 ± 0.0007 Å
• α: 90°
• β: 99.51 ± 0.002°
• γ: 90°
• Cell volume: 2800.62 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No