Information card for entry 2011908

Structure parameters

• Formula: C23 H28 O5
• Calculated formula: C23 H28 O5
• SMILES: C(C1=C(O)CC(C)(C)CC1=O)(C1=C(O)CC(C)(C)CC1=O)c1ccc(O)cc1
• Title of publication: Packing considerations of bis-dimedone derivatives
• Authors of publication: Bolte, Michael; Degen, Alexander; Rühl, Stephan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 446 - 451
• a: 9.736 ± 0.002 Å
• b: 11.37 ± 0.003 Å
• c: 18.263 ± 0.003 Å
• α: 90°
• β: 99.54 ± 0.01°
• γ: 90°
• Cell volume: 1993.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1784
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes