Information card for entry 1503655

Structure parameters

• Formula: C24 H27 N5 O3
• Calculated formula: C24 H27 N5 O3
• SMILES: O(c1c(OC)ccc([C@H]2C(C#N)(C#N)C(=C(C#N)C3=CCCC[C@H]23)N)c1)C.N(C=O)(C)C.O(c1c(OC)ccc([C@@H]2C(C#N)(C#N)C(=C(C#N)C3=CCCC[C@@H]23)N)c1)C.N(C=O)(C)C
• Title of publication: Green Method for the Synthesis of Highly Substituted Cyclohexa-1,3-diene, Polyhydroindene, Polyhydronaphthalene, Isochromene, Isothiochromene, and Isoquinoline Derivatives in Ionic Liquids
• Authors of publication: Wang, Xiang-Shan; Wu, Jian-Rong; Zhou, Jie; Tu, Shu-Jiang
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1011
• a: 30.9404 ± 0.0004 Å
• b: 9.1578 ± 0.0001 Å
• c: 16.8812 ± 0.0002 Å
• α: 90°
• β: 99.108 ± 0.001°
• γ: 90°
• Cell volume: 4722.91 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No