Information card for entry 2014079

Structure parameters

• Formula: C21 H24 O6
• Calculated formula: C21 H24 O6
• SMILES: C1c2c(cccc2[C@H]([C@H](CC(=O)OC)O1)c1c(ccc(c1)OC)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: 6.4796 ± 0.0004 Å
• b: 17.968 ± 0.0009 Å
• c: 16.0587 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1869.64 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes