Information card for entry 2002108

Structure parameters

• Chemical name: 5-chloro-2-hydroxycarbonylmethoxy-1,3-xylyl-18-crown-5
• Formula: C18 H25 Cl O8
• Calculated formula: C18 H25 Cl O8
• SMILES: OC(=O)COc1c2COCCOCCOCCOCCOCc1cc(c2)Cl
• Title of publication: 5-Chloro-2-hydroxycarbonylmethoxy-1,3-xylyl-18-crown-5 and 5-chloro-2-ethoxycarbonylmethoxy-1,3-xylyl-18-crown-5
• Authors of publication: Ferguson, G.; Kaitner, B.; McKervey, M. A.; Owens, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 1
• Pages of publication: 179 - 182
• a: 13.856 ± 0.002 Å
• b: 18.783 ± 0.004 Å
• c: 15.209 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3958.3 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for significantly intense reflections: 1.24
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No