Information card for entry 2200970

Structure parameters

• Formula: C10 H16 O7
• Calculated formula: C10 H16 O7
• SMILES: O(C(=O)c1cc(O)c(O)c(O)c1)CCC.O.O
• Title of publication: Propyl gallate dihydrate
• Authors of publication: Okabe, Nobuo; Kyoyama, Hasuyo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o245 - o247
• a: 7.872 ± 0.002 Å
• b: 7.56 ± 0.002 Å
• c: 19.836 ± 0.002 Å
• α: 90°
• β: 101.03 ± 0.01°
• γ: 90°
• Cell volume: 1158.7 ± 0.4 ų
• Cell 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 significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes