Information card for entry 2206510

Structure parameters

• Chemical name: n-Propyl gallate‒acetonitrile (2/1)
• Formula: C22 H27 N O10
• Calculated formula: C22 H27 N O10
• SMILES: Oc1c(O)c(O)cc(c1)C(=O)OCCC.N#CC
• Title of publication: <i>n</i>-Propyl gallate‒acetonitrile (2/1)
• Authors of publication: Mizuguchi, Jin; Hitachi, Akio; Iwata, Shohei; Makino, Takashi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2593 - o2595
• a: 8.5884 ± 0.0011 Å
• b: 11.3727 ± 0.0013 Å
• c: 12.553 ± 0.0014 Å
• α: 67.648 ± 0.009°
• β: 74.069 ± 0.01°
• γ: 81.488 ± 0.011°
• Cell volume: 1089.1 ± 0.2 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.888
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No