Information card for entry 7202259

Structure parameters

• Formula: C16 H16 O6
• Calculated formula: C16 H16 O6
• SMILES: c1(c2cccc(c2ccc1)OCC(=O)OC)OCC(=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: 7.0661 ± 0.0004 Å
• b: 7.4816 ± 0.0005 Å
• c: 8.0748 ± 0.0005 Å
• α: 67.837 ± 0.004°
• β: 72.069 ± 0.004°
• γ: 74.951 ± 0.004°
• Cell volume: 371.12 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No