Information card for entry 7061438

Structure parameters

• Formula: C29 H30 O9
• Calculated formula: C29 H30 O9
• SMILES: O1COc2c1cc(cc2)C[C@H]1C(=O)c2cc(OC)c(OC)c(OC)c2[C@H]1c1cc(OC)c(OC)c(OC)c1.O1COc2c1cc(cc2)C[C@@H]1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1
• Title of publication: An efficient merging of DBU/enolate and DBU/benzyl bromide organocycles for the synthesis of alpha benzylated 1-indanone derivatives
• Authors of publication: Singh, Shikha; Trivedi, Laxmikant; Vasudev, Prema G.; Passarella, Daniele; Negi, Arvind S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 7850 - 7854
• a: 10.9156 ± 0.0005 Å
• b: 12.4782 ± 0.0007 Å
• c: 19.3575 ± 0.0009 Å
• α: 84.339 ± 0.002°
• β: 81.536 ± 0.001°
• γ: 74.961 ± 0.001°
• Cell volume: 2513.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No