Information card for entry 2229989

Structure parameters

• Chemical name: <i>rac</i>-Ethyl (2<i>Z</i>)-3-{2-[(<i>Z</i>)-4-ethoxy- 4-oxobut-2-en-2-ylamino]cyclohexylamino}but-2-enoate
• Formula: C18 H30 N2 O4
• Calculated formula: C18 H30 N2 O4
• SMILES: CCOC(=O)/C=C(\N[C@H]1CCCC[C@@H]1N/C(=C\C(=O)OCC)C)C.CCOC(=O)/C=C(\N[C@@H]1CCCC[C@H]1N/C(=C\C(=O)OCC)C)C
• Title of publication: <i>rac</i>-Ethyl (2<i>Z</i>)-3-{2-[(<i>Z</i>)-4-ethoxy-4-oxobut-2-en-2-ylamino]cyclohexylamino}but-2-enoate
• Authors of publication: Harrad, Mohamed Anoir; Boualy, Brahim; Ali, Mustapha Ait; Firdoussi, Larbi El; Rizzoli, Corrado
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1269 - o1270
• a: 11.1424 ± 0.0009 Å
• b: 12.7445 ± 0.0006 Å
• c: 16.3298 ± 0.0011 Å
• α: 90.904 ± 0.006°
• β: 109.222 ± 0.006°
• γ: 114.048 ± 0.005°
• Cell volume: 1969.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes