Information card for entry 1554992

Structure parameters

• Formula: C15 H13 N O3
• Calculated formula: C15 H13 N O3
• SMILES: O[C@@]1(c2cccc3CCCN(c23)C1=O)C#CC(=O)C
• Title of publication: Phosphine-catalyzed fixation of CO2 with γ-hydroxyl alkynone under ambient temperature and pressure: kinetic resolution and further conversion
• Authors of publication: Sun, Yao-Liang; Wei, Yin; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2420
• a: 5.2776 ± 0.0001 Å
• b: 10.8907 ± 0.0002 Å
• c: 22.1326 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1272.11 ± 0.04 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 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: 0.0331
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No