Information card for entry 8105273

Structure parameters

• Formula: C16 H18 O5
• Calculated formula: C16 H18 O5
• SMILES: C12(CCCCC1)OC(=O)C(C(=O)O2)Cc1ccc(cc1)O
• Title of publication: The crystal structure of 3-(4-hydroxybenzyl)-1,5-dioxaspiro[5.5]undecane-2,4-dione, C16H18O5
• Authors of publication: Zeng, Wu-Lan; Wang, Xia; Yi-Ming, Hong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 735 - 737
• a: 11.281 ± 0.002 Å
• b: 12.321 ± 0.003 Å
• c: 10.63 ± 0.002 Å
• α: 90°
• β: 101.07 ± 0.03°
• γ: 90°
• Cell volume: 1450 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0571
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No