Information card for entry 7132806

Structure parameters

• Formula: C27 H23 N
• Calculated formula: C27 H23 N
• SMILES: c1(cccc2ccccc12)N(c1ccccc1)CC(=C)/C=C/c1ccccc1
• Title of publication: Pd(II)-catalyzed hydroarylations/hydroalkenylations of terminal alkynes: regioselective synthesis of allylic, homoallylic, and 1,3-diene systems.
• Authors of publication: Shinde, Jivan; Suresh, Sundaram; Kavala, Veerababurao; Yao, Ching-Fa
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 28
• Pages of publication: 3790 - 3793
• a: 9.4988 ± 0.0002 Å
• b: 11.9651 ± 0.0003 Å
• c: 17.3667 ± 0.0004 Å
• α: 90°
• β: 97.139 ± 0.001°
• γ: 90°
• Cell volume: 1958.49 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No