Information card for entry 2237333

Structure parameters

• Chemical name: 3-(3,4-Dimethoxybenzyl)chroman-4-one
• Formula: C18 H18 O4
• Calculated formula: C18 H18 O4
• SMILES: O1CC(C(=O)c2ccccc12)Cc1ccc(OC)c(OC)c1
• Title of publication: 3-(3,4-Dimethoxybenzyl)chroman-4-one
• Authors of publication: Shalini, S.; Girija, C. R.; Simon, Lalitha; Srinivasan, K. K.; Venkatesha, T. V.; Jotani, M. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o241
• a: 30.414 ± 0.004 Å
• b: 5.453 ± 0.003 Å
• c: 20.661 ± 0.005 Å
• α: 90°
• β: 118.568 ± 0.003°
• γ: 90°
• Cell volume: 3009.4 ± 1.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes