Information card for entry 2204045

Structure parameters

• Chemical name: 7-Hydroxy-2,2,7-trimethylperhydronaphthalene-1,5-dione
• Formula: C13 H20 O3
• Calculated formula: C13 H20 O3
• SMILES: C1(=O)[C@@H]2C[C@](CC(=O)[C@H]2CCC1(C)C)(O)C.C1(=O)[C@H]2C[C@@](CC(=O)[C@@H]2CCC1(C)C)(O)C
• Title of publication: 7-Hydroxy-2,2,7-trimethylperhydronaphthalene-1,5-dione
• Authors of publication: Silvia Russi; Leopoldo Suescun; Mirta Mischne; Alvaro W. Mombrú
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1444 - o1446
• a: 6.0562 ± 0.0013 Å
• b: 9.827 ± 0.002 Å
• c: 11.1075 ± 0.0016 Å
• α: 109.289 ± 0.014°
• β: 102.766 ± 0.015°
• γ: 92.771 ± 0.019°
• Cell volume: 603.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes