Information card for entry 1558006

Structure parameters

• Formula: C13 H17 N O3 S2
• Calculated formula: C13 H17 N O3 S2
• SMILES: S1[C@@H]2[C@@H]3O[C@H]([C@@H]2SC1)[C@@H]1[C@H]3C(=O)N(C1=O)CCCC
• Title of publication: 2,6-exo-8,12-exo-10-Butyl-13-oxa-3,5-dithia-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
• Authors of publication: Aitken, R. Alan; Fotherby, Fiona M.; Slawin, Alexandra M. Z.
• Journal of publication: Molbank
• Year of publication: 2020
• Journal volume: 2020
• Journal issue: 2
• Pages of publication: M1123
• a: 4.7803 ± 0.0002 Å
• b: 25.1943 ± 0.0014 Å
• c: 11.434 ± 0.0006 Å
• α: 90°
• β: 92.369 ± 0.005°
• γ: 90°
• Cell volume: 1375.89 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0556
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No