Information card for entry 2010284

Structure parameters

• Formula: C15 H17 N O2 S2
• Calculated formula: C15 H17 N O2 S2
• SMILES: N12CCCOC1(c1c(C2=O)cccc1)C1SCCCS1
• Title of publication: 9-(1,3-Dithian-2-yl)-10-oxa-1-azatricyclo[7.4.0.0^3,8^]trideca-3,5,7-trien-2-one
• Authors of publication: Muskett, F.W.; Sawyer, L.; Taylor, P.; Dawson, I.M.; Blake, A.J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2003 - 2004
• a: 12.2411 ± 0.0015 Å
• b: 8.0563 ± 0.0009 Å
• c: 15.354 ± 0.002 Å
• α: 90°
• β: 98.997 ± 0.013°
• γ: 90°
• Cell volume: 1495.6 ± 0.3 ų
• Cell temperature: 293 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 significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0498
• Goodness-of-fit parameter for significantly intense reflections: 1.303
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No