Information card for entry 7061694

Structure parameters

• Formula: C23 H16 Cl N O
• Calculated formula: C23 H16 Cl N O
• SMILES: Clc1cccc([C@@H]2[C@@](C(=O)c3ccccc3)([C@H]2c2ccccc2)C#N)c1.Clc1cccc([C@H]2[C@](C(=O)c3ccccc3)([C@@H]2c2ccccc2)C#N)c1
• Title of publication: Phosphine-catalysed intermolecular cyclopropanation reaction between benzyl bromides and activated alkenes
• Authors of publication: Zhang, Jie; Song, Xue; Chen, Zhi-Chao; Du, Wei; Chen, Ying-Chun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 34
• Pages of publication: 16382 - 16386
• a: 6.1239 ± 0.0008 Å
• b: 17.725 ± 0.003 Å
• c: 18.644 ± 0.003 Å
• α: 65.607 ± 0.006°
• β: 80.571 ± 0.005°
• γ: 89.902 ± 0.005°
• Cell volume: 1813.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No