Information card for entry 7211321

Structure parameters

• Formula: C15 H16 O4
• Calculated formula: C15 H16 O4
• SMILES: O(c1ccc2c(O)c(cc(O)c2c1)C(=O)CCC)C
• 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: 12.8287 ± 0.0003 Å
• b: 7.9789 ± 0.0003 Å
• c: 24.2643 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2483.67 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• 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