Information card for entry 1550274

Structure parameters

• Chemical name: 3-Hydroxy-3-methylisochroman-1-one‒2-(carboxymethyl)benzoic acid (1/1)
• Formula: C19 H18 O7
• Calculated formula: C19 H18 O7
• SMILES: O1C(O)(Cc2c(cccc2)C1=O)C.OC(=O)Cc1c(C(=O)O)cccc1
• Title of publication: 3-Hydroxy-3-methylisochroman-1-one‒2-(carboxymethyl)benzoic acid (1/1)
• Authors of publication: Abou, Akoun; Akonan, Ludovic; Koblavi-Mansilla, Frédérica; N'gouan, Aka Joseph; Kambo, Konan René
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: x181653
• a: 12.1143 ± 0.0004 Å
• b: 9.8134 ± 0.0001 Å
• c: 14.2602 ± 0.0002 Å
• α: 90°
• β: 95.116 ± 0.001°
• γ: 90°
• Cell volume: 1688.53 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes