Information card for entry 2213785

Structure parameters

• Chemical name: β-(3,6,9-Trimethyl-9-xanthenyl)propionic acid
• Formula: C19 H20 O3
• Calculated formula: C19 H20 O3
• SMILES: c1cc(cc2Oc3cc(ccc3C(c12)(CCC(=O)O)C)C)C
• Title of publication: β-(3,6,9-Trimethyl-9-xanthenyl)propionic acid
• Authors of publication: Janusz B. Kyzioł; Ewa M. Nowakowska; Zaleski, Jacek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2834 - o2834
• a: 10.5042 ± 0.0009 Å
• b: 14.3969 ± 0.0011 Å
• c: 11.2404 ± 0.0009 Å
• α: 90°
• β: 110.645 ± 0.007°
• γ: 90°
• Cell volume: 1590.7 ± 0.2 ų
• Cell temperature: 85 ± 0.2 K
• Ambient diffraction temperature: 85 ± 0.2 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: 0.0543
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes