Information card for entry 7158635

Structure parameters

• Chemical name: cz-1
• Formula: C24 H22 N2
• Calculated formula: C24 H22 N2
• SMILES: c1ccccc1/C=C1\c2ccccc2C(C1(C#N)C#N)C1CCCCC1
• Title of publication: Microwave-accelerated and benzoyl peroxide (BPO) initiated cyclization of 1,5-enynes having cyano groups with cyclic alkanes under metal-free conditions
• Authors of publication: Ruan, Shuchen; Zhou, Chao; Li, Laiqiang; Wang, Lei; Liu, Jie; Li, Pinhua
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.1427 ± 0.0017 Å
• b: 14.521 ± 0.003 Å
• c: 13.705 ± 0.002 Å
• α: 90°
• β: 103.529 ± 0.006°
• γ: 90°
• Cell volume: 1962.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No