Information card for entry 2241218

Structure parameters

• Chemical name: (2<i>E</i>,4<i>E</i>)-5-[Bis(2-hydroxyethyl)amino]-1-(4-chlorophenyl)-5-phenylpenta-2,4-dien-1-one
• Formula: C21 H22 Cl N O3
• Calculated formula: C21 H22 Cl N O3
• SMILES: Clc1ccc(C(=O)/C=C/C=C(/N(CCO)CCO)c2ccccc2)cc1
• Title of publication: Crystal structure of (2<i>E</i>,4<i>E</i>)-5-[bis(2-hydroxyethyl)amino]-1-(4-chlorophenyl)-5-phenylpenta-2,4-dien-1-one
• Authors of publication: Golovanov, Alexander A.; Vologzhanina, Anna V.; Odin, Ivan S.; Tret'yakova, Tat'yana P.; Naumov, Sergey V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o870 - o871
• a: 6.6258 ± 0.0001 Å
• b: 11.0019 ± 0.0002 Å
• c: 13.8592 ± 0.0003 Å
• α: 110.98 ± 0.001°
• β: 99.401 ± 0.002°
• γ: 93.338 ± 0.001°
• Cell volume: 923.14 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes