Information card for entry 7054444

Structure parameters

• Formula: C13 H20 N2 O3 S2
• Calculated formula: C13 H20 N2 O3 S2
• SMILES: C1(=O)[C@@H](CCC[C@H](C(=O)OC)N1)SC(=S)N1CCCC1.C1(=O)[C@H](CCC[C@@H](C(=O)OC)N1)SC(=S)N1CCCC1
• 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: 7.71325 ± 0.00007 Å
• b: 8.16076 ± 0.00007 Å
• c: 23.754 ± 0.0002 Å
• α: 90°
• β: 94.6857 ± 0.0008°
• γ: 90°
• Cell volume: 1490.22 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0265
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9997
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No