Information card for entry 2103155

Structure parameters

• Chemical name: 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin
• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: O1C(=O)CC(C)(C)c2c(C)c(O)c(C)c(C)c12
• Title of publication: Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin
• Authors of publication: Budzianowski, Armand; Katrusiak, Andrzej
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: 125 - 133
• a: 13.341 ± 0.002 Å
• b: 6.857 ± 0.001 Å
• c: 13.969 ± 0.002 Å
• α: 90°
• β: 91.18 ± 0.02°
• γ: 90°
• Cell volume: 1277.6 ± 0.3 ų
• Cell temperature: 224 ± 0.1 K
• Ambient diffraction temperature: 224 ± 0.1 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: 0.1864
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No