Information card for entry 7126988

Structure parameters

• Formula: C21 H N5 O S
• Calculated formula: C17 H21 N O5 S
• SMILES: S(=O)(=O)(N1C(=O)[C@]2([C@@H]([C@H]2CC1)C(=O)OCC)C)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)[C@@]2([C@H]([C@@H]2CC1)C(=O)OCC)C)c1ccc(cc1)C
• Title of publication: P^III-Mediated intramolecular cyclopropanation and metal-free synthesis of cyclopropane-fused heterocycles.
• Authors of publication: Zhang, Jiayong; Hao, Jiahang; Huang, Zhiqiang; Han, Jie; He, Zhengjie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 70
• Pages of publication: 10251 - 10254
• a: 6.0259 ± 0.0012 Å
• b: 12.569 ± 0.003 Å
• c: 12.93 ± 0.003 Å
• α: 115.34 ± 0.03°
• β: 93.96 ± 0.03°
• γ: 100.21 ± 0.03°
• Cell volume: 859.4 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0834
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No