Information card for entry 2243442

Structure parameters

• Chemical name: 2-[2-(Methoxycarbonyl)-3,6-bis(methoxymethoxy)phenyl]acetic acid
• Formula: C14 H18 O8
• Calculated formula: C14 H18 O8
• SMILES: O=C(OC)c1c(c(OCOC)ccc1OCOC)CC(=O)O
• Title of publication: The crystal structure, Hirshfeld surface analysis and energy frameworks of 2-[2-(methoxycarbonyl)-3,6-bis(methoxymethoxy)phenyl]acetic acid
• Authors of publication: Tiouabi, Mustapha; Tabacchi, Raphaël; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1101 - 1106
• a: 8.5628 ± 0.0012 Å
• b: 9.6623 ± 0.0013 Å
• c: 9.9767 ± 0.0012 Å
• α: 112.534 ± 0.014°
• β: 94.744 ± 0.015°
• γ: 97.999 ± 0.016°
• Cell volume: 746.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes