Information card for entry 7211322

Structure parameters

• Formula: C16 H18 O5
• Calculated formula: C16 H18 O5
• SMILES: c1(c(cc(c2c(cccc12)OCOC)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: 15.7243 ± 0.0011 Å
• b: 5.0123 ± 0.0003 Å
• c: 18.5815 ± 0.0012 Å
• α: 90°
• β: 107.285 ± 0.007°
• γ: 90°
• Cell volume: 1398.36 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• 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