Information card for entry 4024367

Structure parameters

• Formula: C29 H21 Cl N2 O2
• Calculated formula: C29 H21 Cl N2 O2
• SMILES: Clc1c(C2C(=CC(=C(c3ccccc3)c3ccccc3)C2(C#N)C#N)C(=O)OCC)cccc1
• Title of publication: Phosphine-Mediated [3+2] Cycloaddition Reactions of Ethyl 5,5-Diarylpenta-2,3,4-trienoates with Arylmethylidenemalononitriles and N-Tosylimines
• Authors of publication: Xiao-Yang Guan; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1977 - 1981
• a: 10.2036 ± 0.001 Å
• b: 11.2203 ± 0.0011 Å
• c: 11.5131 ± 0.0012 Å
• α: 84.328 ± 0.002°
• β: 66.732 ± 0.002°
• γ: 79.838 ± 0.002°
• Cell volume: 1191.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No