Information card for entry 1551020

Structure parameters

• Chemical name: 1-[(1<i>R</i>*,2<i>R</i>*)-1,2-Dihydroxy-1,2-dihydronaphthalen-1-yl]ethan-1-one
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O[C@@]1([C@@H](O)C=Cc2ccccc12)C(=O)C.O[C@]1([C@H](O)C=Cc2ccccc12)C(=O)C
• Title of publication: 1-[(1<i>R</i>*,2<i>R</i>*)-1,2-Dihydroxy-1,2-dihydronaphthalen-1-yl]ethan-1-one
• Authors of publication: Lough, Alan J.; Hill, Jarvis; Tam, William
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 5
• Pages of publication: x190609
• a: 10.8313 ± 0.0004 Å
• b: 7.618 ± 0.0003 Å
• c: 24.1463 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1992.38 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes