Information card for entry 2232847

Structure parameters

• Chemical name: 1-(5,7-Dihydroxy-2,2-dimethylchroman-6-yl)ethanone
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: O1c2cc(O)c(C(=O)C)c(O)c2CCC1(C)C
• Title of publication: 1-(5,7-Dihydroxy-2,2-dimethylchroman-6-yl)ethanone
• Authors of publication: Akerman, Matthew P.; Mkhize, Zimbili; van Heerden, Fanie R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3412
• a: 10.5677 ± 0.0002 Å
• b: 10.5677 ± 0.0002 Å
• c: 21.4244 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2392.6 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes