Information card for entry 4110054

Structure parameters

• Formula: C20 H19 N3 O2
• Calculated formula: C20 H19 N3 O2
• SMILES: O=C(OCC)C1=CCC(C(c2n(c3ccccc3c2)C)C1)(C#N)C#N
• Title of publication: Phosphine-Catalyzed [4 + 2] Annulation: Synthesis of Cyclohexenes
• Authors of publication: Yang S. Tran; Ohyun Kwon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12632 - 12633
• a: 7.644 ± 0.002 Å
• b: 18.09 ± 0.005 Å
• c: 12.853 ± 0.003 Å
• α: 90°
• β: 106.354 ± 0.003°
• γ: 90°
• Cell volume: 1705.4 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No