Information card for entry 2014078

Structure parameters

• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: C1c2cccc(c2[C@@H]([C@@H](CC(=O)OC)O1)c1ccc(cc1)OC)OC.C1c2cccc(c2[C@H]([C@H](CC(=O)OC)O1)c1ccc(cc1)OC)OC
• Title of publication: Isochroman derivatives and their tendency to crystallize in chiral space groups
• Authors of publication: Palusiak, Marcin; Pfitzner, Arno; Zabel, Manfred; Grabowski, Sławomir J.; Epsztajn, Jan; Kowalska, Justyna A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o239 - o241
• a: 5.6432 ± 0.0003 Å
• b: 14.5521 ± 0.0008 Å
• c: 20.9417 ± 0.0012 Å
• α: 90°
• β: 96.799 ± 0.007°
• γ: 90°
• Cell volume: 1707.65 ± 0.17 ų
• Cell temperature: 173 ± 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: 0.0328
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes