Information card for entry 4110053

Structure parameters

• Formula: C23 H20 N2 O2
• Calculated formula: C23 H20 N2 O2
• SMILES: O=C(OCC)C1=CC[C@H](c2ccccc2)C([C@@H]1c1ccccc1)(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: 6.276 ± 0.0012 Å
• b: 13.602 ± 0.003 Å
• c: 21.238 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1813 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No