Information card for entry 7054443

Structure parameters

• Formula: C11 H18 N2 O3 S2
• Calculated formula: C11 H18 N2 O3 S2
• SMILES: C1(=O)[C@@H](CCC[C@@H](C(=O)OC)N1)SC(=S)N(C)C.C1(=O)[C@H](CCC[C@H](C(=O)OC)N1)SC(=S)N(C)C
• Title of publication: Conformational studies on substituted ε-caprolactams by X-ray crystallography and NMR spectroscopy
• Authors of publication: Gruber, Tobias; Thompson, Amber L.; Odell, Barbara; Bombicz, Petra; Schofield, Christopher J.
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 12
• Pages of publication: 5905
• a: 7.9432 ± 0.0006 Å
• b: 8.4258 ± 0.0006 Å
• c: 11.299 ± 0.0008 Å
• α: 89.703 ± 0.006°
• β: 71.855 ± 0.006°
• γ: 73.959 ± 0.006°
• Cell volume: 687.92 ± 0.09 ų
• Cell temperature: 150 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: 0.0878
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections: 0.1161
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No