Information card for entry 7211320

Structure parameters

• Formula: C16 H18 O4
• Calculated formula: C16 H18 O4
• SMILES: c1(c(cc(c2cccc(c12)OCC)O)C(=O)CCC)O
• Title of publication: Solar photochemistry: optimisation of the photo Friedel‒Crafts acylation of naphthoquinones
• Authors of publication: Mitchell, Lorna J.; Lewis, William; Moody, Christopher J.
• Journal of publication: Green Chemistry
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2830
• a: 7.7968 ± 0.0002 Å
• b: 21.1512 ± 0.0005 Å
• c: 9.1046 ± 0.0003 Å
• α: 90°
• β: 114.189 ± 0.003°
• γ: 90°
• Cell volume: 1369.63 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No