Information card for entry 7212476

Structure parameters

• Common name: methylgallate
• Formula: C8 H8 O5
• Calculated formula: C8 H8 O5
• SMILES: O(C(=O)c1cc(O)c(O)c(O)c1)C
• Title of publication: Understanding the relationship between crystal structure, plasticity and compaction behaviour of theophylline, methyl gallate, and their 1 : 1 co-crystal
• Authors of publication: Chattoraj, Sayantan; Shi, Limin; Sun, Changquan Calvin
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2466
• a: 7.6798 ± 0.0012 Å
• b: 9.9854 ± 0.0015 Å
• c: 10.5949 ± 0.0016 Å
• α: 90°
• β: 96.005 ± 0.002°
• γ: 90°
• Cell volume: 808 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0621
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No