Information card for entry 7242968

Structure parameters

• Chemical name: 3-(2-Hydroxybenzyl) chroman-4-one
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• 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: 12.0638 ± 0.0014 Å
• b: 8.9307 ± 0.0009 Å
• c: 12.9341 ± 0.0014 Å
• α: 90°
• β: 108.465 ± 0.012°
• γ: 90°
• Cell volume: 1321.8 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1217
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No