Information card for entry 2241887

Structure parameters

• Common name: olivetolic acid
• Chemical name: 2,4-Dihydroxy-6-pentylbenzoic acid
• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: Oc1cc(c(c(O)c1)C(=O)O)CCCCC
• Title of publication: Crystal structure of olivetolic acid: a natural product from <i>Cetrelia sanguinea</i> (Schaer.)
• Authors of publication: Ismed, Friardi; Farhan, Aulia; Bakhtiar, Amri; Zaini, Erizal; Nugraha, Yuda Prasetya; Dwichandra Putra, Okky; Uekusa, Hidehiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1587 - 1589
• a: 14.2527 ± 0.0008 Å
• b: 4.7524 ± 0.0003 Å
• c: 17.6489 ± 0.0011 Å
• α: 90°
• β: 103.538 ± 0.004°
• γ: 90°
• Cell volume: 1162.22 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes