Information card for entry 2018923

Structure parameters

• Chemical name: (<i>E</i>,<i>E</i>)-3,5-Bis[4-(diethylamino)benzylidene]-4-piperidone methanol monosolvate
• Formula: C28 H39 N3 O2
• Calculated formula: C28 H39 N3 O2
• SMILES: O=C1C(=C\c2ccc(N(CC)CC)cc2)\CNC/C1=C\c1ccc(N(CC)CC)cc1.OC
• Title of publication: Supramolecular synthesis based on piperidone derivatives and pharmaceutically acceptable co-formers
• Authors of publication: Sandhu, Bhupinder; Draguta, Sergiu; Kinnibrugh, Tiffany L.; Khrustalev, Victor N.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 421 - 427
• a: 14.8473 ± 0.0005 Å
• b: 7.7578 ± 0.0003 Å
• c: 21.8602 ± 0.0007 Å
• α: 90°
• β: 96.954 ± 0.001°
• γ: 90°
• Cell volume: 2499.39 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes