Information card for entry 2103159

Structure parameters

• Chemical name: 6-hydroxy-4,4,5,6,7-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: 9.739 ± 0.002 Å
• b: 6.895 ± 0.002 Å
• c: 19.066 ± 0.005 Å
• α: 90°
• β: 94.57 ± 0.03°
• γ: 90°
• Cell volume: 1276.2 ± 0.6 ų
• Cell temperature: 277.9 ± 0.1 K
• Ambient diffraction temperature: 277.9 ± 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: 0.2414
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No