Information card for entry 2300513

Structure parameters

• Formula: C32 H39 N O2
• Calculated formula: C32 H39 N O2
• SMILES: c1ccccc1C(c1ccccc1)OC1CCN(CC1)CCCC(=O)c1ccc(cc1)C(C)(C)C
• Title of publication: Crystal structure analysis of ebastine [4-(4-benzhydryloxy-1-piperidyl)-1-(4-<i>tert</i>-butylphenyl) butan-1-one]: an oral histamine antagonist
• Authors of publication: Sharma, Ranjana; Prasher, Dixit; Tiwari, R. K.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 4
• a: 16.589 ± 0.0012 Å
• b: 10.9575 ± 0.0008 Å
• c: 16.6795 ± 0.0011 Å
• α: 90°
• β: 113.623 ± 0.002°
• γ: 90°
• Cell volume: 2777.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes