Information card for entry 7157848

Structure parameters

• Chemical name: 1-thia-5-azacycloheptadecane-4,17-dione
• Formula: C15 H27 N O2 S
• Calculated formula: C15 H27 N O2 S
• SMILES: C1(=O)CCCCCCCCCCCNC(=O)CCS1
• Title of publication: Synthesis of macrocyclic and medium-sized ring thiolactones <i>via</i> the ring expansion of lactams.
• Authors of publication: Palate, Kleopas Y.; Epton, Ryan G.; Whitwood, Adrian C.; Lynam, Jason M.; Unsworth, William P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1404 - 1411
• a: 9.1158 ± 0.0002 Å
• b: 9.9322 ± 0.0003 Å
• c: 34.9595 ± 0.0009 Å
• α: 90°
• β: 92.94 ± 0.002°
• γ: 90°
• Cell volume: 3161.07 ± 0.14 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.0478
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No