Information card for entry 7131366

Structure parameters

• Formula: C12 H14 N2 O S
• Calculated formula: C12 H14 N2 O S
• SMILES: [C@@H]12N(CCC[C@@H]1SC(=O)N2)c1ccccc1.O=C1S[C@H]2[C@H](N(CCC2)c2ccccc2)N1
• Title of publication: Oxoammonium salt-promoted diverse functionalization of saturated cyclic amines with dinucleophiles.
• Authors of publication: He, Yan; Liu, Qimeng; Yang, Jintao; Liu, Yunfei; Zhang, Xinying; Fan, Xuesen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 26
• Pages of publication: 3874 - 3877
• a: 10.7386 ± 0.0004 Å
• b: 13.7675 ± 0.0005 Å
• c: 15.6087 ± 0.0005 Å
• α: 90°
• β: 90.917 ± 0.003°
• γ: 90°
• Cell volume: 2307.35 ± 0.14 ų
• Cell temperature: 295.25 ± 0.16 K
• Ambient diffraction temperature: 295.25 ± 0.16 K
• Number of distinct elements: 5
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No