Information card for entry 2103160

Structure parameters

• Chemical name: 6-hydrohy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin
• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• 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: 9.768 ± 0.006 Å
• b: 6.933 ± 0.003 Å
• c: 19.13 ± 0.004 Å
• α: 90°
• β: 94.39 ± 0.04°
• γ: 90°
• Cell volume: 1291.7 ± 1 ų
• Cell temperature: 285 ± 0.1 K
• Ambient diffraction temperature: 285 ± 0.1 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: 0.1131
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No