Information card for entry 1543088

Structure parameters

• Common name: Dihydroxy phenyl tetradecyl ketone
• Chemical name: 1-(2,6-Dihydroxyphenyl)tetradecan-1-one
• Formula: C20 H32 O3
• Calculated formula: C20 H32 O3
• SMILES: c1(c(cccc1O)O)C(=O)CCCCCCCCCCCCC
• Title of publication: 1-(2,6-Dihydroxyphenyl)tetradecan-1-one: isolated from the fruit rinds of <i>Myristica malabarica</i>
• Authors of publication: Bauri, A. K.; Foro, Sabine; Do, Nhu Quynh Nguyen
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160577
• a: 4.2047 ± 0.0006 Å
• b: 34.146 ± 0.004 Å
• c: 13.347 ± 0.003 Å
• α: 90°
• β: 97.67 ± 0.01°
• γ: 90°
• Cell volume: 1899.1 ± 0.6 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: 0.1364
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes