Information card for entry 1567834

Structure parameters

• Chemical name: hx-523
• Formula: C24 H19 N O2
• Calculated formula: C24 H19 N O2
• SMILES: O=C1N(C(=O)C(=C1c1ccccc1)c1ccccc1)c1cc(cc(c1)C)C
• Title of publication: Phosphine-catalyzed activation of cyclopropenones: a versatile C₃ synthon for (3+2) annulations with unsaturated electrophiles.
• Authors of publication: He, Xin; Ma, Pengchen; Tang, Yuhai; Li, Jing; Shen, Shenyu; Lear, Martin J.; Houk, K. N.; Xu, Silong
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 12769 - 12775
• a: 9.4143 ± 0.0014 Å
• b: 14.69 ± 0.002 Å
• c: 13.927 ± 0.002 Å
• α: 90°
• β: 106.73 ± 0.002°
• γ: 90°
• Cell volume: 1844.5 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0568
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No