Information card for entry 2015385

Structure parameters

• Common name: Desloratadine
• Chemical name: 8-chloro-11-(4-piperidinylidene)-6,11-dihydro-5H- benzo[4,5]cyclohepta[2,1-b]pyridine
• Formula: C19 H19 Cl N2
• Calculated formula: C19 H19 Cl N2
• SMILES: Clc1cc2CCc3c(nccc3)C(=C3CCNCC3)c2cc1
• Title of publication: Form I of desloratadine, a tricyclic antihistamine
• Authors of publication: Prashant M. Bhatt; Gautam R. Desiraju
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o362 - o363
• a: 6.9336 ± 0.0012 Å
• b: 11.998 ± 0.002 Å
• c: 9.4691 ± 0.0016 Å
• α: 90°
• β: 107.365 ± 0.002°
• γ: 90°
• Cell volume: 751.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes