Information card for entry 1568955

Structure parameters

• Formula: C26 H25 N O2
• Calculated formula: C26 H25 N O2
• SMILES: O=C(OC)[C@H]1N[C@H]([C@]2(c3ccccc3C=C2)C1(C)C)c1c2ccccc2ccc1
• Title of publication: Electron-rich benzofulvenes as effective dipolarophiles in copper(i)-catalyzed asymmetric 1,3-dipolar cycloaddition of azomethine ylides.
• Authors of publication: Chang, Xin; Liu, Xue-Tao; Li, Fangfang; Yang, Yuhong; Chung, Lung Wa; Wang, Chun-Jiang
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5460 - 5469
• a: 6.79993 ± 0.00004 Å
• b: 15.8969 ± 0.00008 Å
• c: 18.74294 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2026.07 ± 0.019 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0312
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No