Information card for entry 7202260

Structure parameters

• Formula: C16 H16 O6
• Calculated formula: C16 H16 O6
• SMILES: c12c(cc(cc2)OCC(=O)OC)cccc1OCC(=O)OC
• Title of publication: Crystal packing in some flexible carboxylic acids and esters attached to a naphthalene ring
• Authors of publication: Mondal, Pallab; Karmakar, Anirban; Singh, W. Marjit; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 1550
• a: 17.5782 ± 0.0002 Å
• b: 9.9572 ± 0.0001 Å
• c: 8.6206 ± 0.0001 Å
• α: 90°
• β: 97.714 ± 0.001°
• γ: 90°
• Cell volume: 1495.21 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No