Information card for entry 2015795

Structure parameters

• Chemical name: (S)-(+)-3-[5-cyano-2-(4-fluorophenyl)-1,3-dihydroisobenzofuran-2- yl]propanaminium oxalate oxalic acid 0.325-hydrate
• Formula: C44 H46 F2 N4 O10.325
• Calculated formula: C44 H46 F2 N4 O10.325
• Title of publication: Escitalopram oxalate: co-existence of oxalate dianions and oxalic acid molecules in the same crystal
• Authors of publication: Harrison, William T. A.; Yathirajan, H. S.; Bindya, S.; Anilkumar, H. G.; Devaraju
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o129 - o131
• a: 7.9355 ± 0.0003 Å
• b: 24.7376 ± 0.0009 Å
• c: 11.1332 ± 0.0005 Å
• α: 90°
• β: 106.589 ± 0.002°
• γ: 90°
• Cell volume: 2094.54 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes