Information card for entry 4037985

Structure parameters

• Formula: C13 H13 N O S
• Calculated formula: C13 H13 N O S
• SMILES: S(C1=NC[C@@H]2[C@@]1(C(=O)c1ccccc1)C2)C.S(C1=NC[C@H]2[C@]1(C(=O)c1ccccc1)C2)C
• Title of publication: Copper(II)-Mediated Intramolecular Cyclopropanation of Ketene N,X-Acetals (X = S, O, N) under Mild Conditions.
• Authors of publication: Huang, Fei; Wu, Ping; Yu, Zhengkun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.6805 ± 0.0018 Å
• b: 23.196 ± 0.004 Å
• c: 10.671 ± 0.002 Å
• α: 90°
• β: 101.345 ± 0.004°
• γ: 90°
• Cell volume: 2349.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0599
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No