Information card for entry 7157789

Structure parameters

• Formula: C18 H24 O4
• Calculated formula: C18 H24 O4
• SMILES: CC1(C)OCC2=CC=C3COC(C)(C)OCC3=CC=C2CO1
• Title of publication: Which isomer is it, 1,2,5,6- or 1,4,5,8-tetrasubstituted cycloocta-1,3,5,7-tetraene? Synthesis of symmetrically tetrasubstituted cycloocta-1,3,5,7-tetraene derivatives
• Authors of publication: Gadigennavar, Savita; Ranganathan, Madhav; Sankararaman, Sethuraman
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 45
• Pages of publication: 9284 - 9291
• a: 6.9814 ± 0.0006 Å
• b: 11.397 ± 0.001 Å
• c: 11.8876 ± 0.0011 Å
• α: 62.708 ± 0.004°
• β: 82.487 ± 0.005°
• γ: 73.52 ± 0.005°
• Cell volume: 806.04 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No