Information card for entry 2103150

Structure parameters

• Chemical name: 6-hydroxy-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: 9.756 ± 0.001 Å
• b: 6.947 ± 0.001 Å
• c: 9.575 ± 0.002 Å
• α: 90°
• β: 94.36 ± 0.02°
• γ: 90°
• Cell volume: 647.07 ± 0.18 ų
• Cell temperature: 328 ± 2 K
• Ambient diffraction temperature: 328 ± 2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.317
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No