Information card for entry 2018596

Structure parameters

• Chemical name: <i>rac</i>-<i>cis</i>-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol- 2-yl)benzoic acid monohydrate
• Formula: C15 H17 N O5
• Calculated formula: C15 H17 N O5
• Title of publication: Hydrogen bonding in cyclic imides and amide carboxylic acid derivatives from the facile reaction of <i>cis</i>-cyclohexane-1,2-carboxylic anhydride with <i>o</i>- and <i>p</i>-anisidine and <i>m</i>- and <i>p</i>-aminobenzoic acids
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o327 - o331
• a: 13.077 ± 0.002 Å
• b: 6.6713 ± 0.0007 Å
• c: 16.432 ± 0.002 Å
• α: 90°
• β: 97.982 ± 0.013°
• γ: 90°
• Cell volume: 1419.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes