Information card for entry 7245632

Structure parameters

• Formula: C17 H13 N3
• Calculated formula: C17 H13 N3
• SMILES: n1c([C@]2([C@H]([C@@H]2c2cc(ccc2)C)C#N)C#N)cccc1.n1c([C@@]2([C@@H]([C@H]2c2cc(ccc2)C)C#N)C#N)cccc1
• Title of publication: Base-promoted highly efficient synthesis of nitrile-substituted cyclopropanes via Michael-initiated ring closure
• Authors of publication: Ye, Min; Xu, Fan; Bai, Yun; Zhang, Fanglian; Wang, Wenjia; Qian, Yiping; Chen, Zhengwang
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 28576 - 28579
• a: 9.1611 ± 0.0017 Å
• b: 28.828 ± 0.006 Å
• c: 5.3391 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410 ± 0.5 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1316
• Residual factor for significantly intense reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.3122
• Weighted residual factors for all reflections included in the refinement: 0.3193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0359
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No