Information card for entry 7242969

Structure parameters

• Common name: 3-(2,4-Dimethoxybenzyl) chroman-4-one
• Chemical name: 3-(2,4-Dimethoxybenzyl) chroman-4-one
• Formula: C18 H18 O4
• Calculated formula: C18 H18 O4
• Title of publication: Effect of OH substitution in 3-benzylchroman-4-ones: crystallographic, CSD, DFT, FTIR, Hirshfeld surface, and energy framework analysis
• Authors of publication: Abdul Salam, Abdul Ajees; T., Shilpa; Kumar S., Madan; Bankapur, Aseefhali; Sinha, Rajeev K.; Simon, Lalitha; Chidangil, Santhosh
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 33
• Pages of publication: 20123 - 20136
• a: 7.385 ± 0.007 Å
• b: 27.33 ± 0.03 Å
• c: 8.364 ± 0.008 Å
• α: 90°
• β: 115.63 ± 0.011°
• γ: 90°
• Cell volume: 1522 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No