Information card for entry 7202261

Structure parameters

• Formula: C14 H12 O6
• Calculated formula: C14 H12 O6
• SMILES: O=C(O)COc1ccc2ccc(OCC(=O)O)cc2c1
• 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: 7.9575 ± 0.0001 Å
• b: 6.923 ± 0.0001 Å
• c: 23.3344 ± 0.0004 Å
• α: 90°
• β: 107.667 ± 0.001°
• γ: 90°
• Cell volume: 1224.86 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No