Information card for entry 7223503

Structure parameters

• Chemical name: 2,2'-(3-(4-chlorophenyl)-3-oxopropane-1, 1-diyl) bis (3-hydroxy-5, 5-dimethylcyclohex-2-enone)
• Formula: C25 H29 Cl O5
• Calculated formula: C25 H29 Cl O5
• SMILES: Clc1ccc(C(=O)CC(C2=C(O)CC(CC2=O)(C)C)C2=C(O)CC(CC2=O)(C)C)cc1
• Title of publication: Acid promoted synthesis of cyclic 1,3-dione fused symmetrical 2,8-dioxabicyclo[3.3.1]nonanes
• Authors of publication: Bingi, Chiranjeevi; Kale, Ashok; Nanubolu, Jagadeesh Babu; Atmakur, Krishnaiah
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 129
• Pages of publication: 106860
• a: 19.0793 ± 0.0011 Å
• b: 11.3954 ± 0.0007 Å
• c: 22.0551 ± 0.0013 Å
• α: 90°
• β: 98.763 ± 0.001°
• γ: 90°
• Cell volume: 4739.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No