Information card for entry 1549736

Structure parameters

• Common name: LoratadineI-p25
• Formula: C22 H23 Cl N2 O2
• Calculated formula: C22 H23 Cl N2 O2
• SMILES: Clc1ccc2c(c1)CCc1cccnc1C\2=C\1CCN(CC1)C(=O)OCC
• Title of publication: The importance of configurational disorder in crystal structure prediction: the case of loratadine.
• Authors of publication: Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.
• Journal of publication: Faraday discussions
• Year of publication: 2018
• Journal volume: 211
• Journal issue: 0
• Pages of publication: 209 - 234
• a: 28.301 ± 0.004 Å
• b: 4.998 ± 0.001 Å
• c: 29.154 ± 0.004 Å
• α: 90°
• β: 109.217 ± 0.006°
• γ: 90°
• Cell volume: 3894 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No