Information card for entry 2001463

Structure parameters

• Chemical name: 3,4,5,8,9,10-hexamethyl-1,2,5,8-dithiadiazecine-6,7(5H,8H)- dione
• Formula: C12 H18 N2 O2 S2
• Calculated formula: C12 H18 N2 O2 S2
• SMILES: CC1=C(C)SSC(C)=C(N(C(=O)C(=O)N1C)C)C
• Title of publication: Two novel ten-membered ring compounds: 1,2,5,8-dithiadiazecine-6,7-diones
• Authors of publication: Yamaguchi, K.; Itoh, T.; Nagata, K.; Okada, M.; Ohsawa, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 8
• Pages of publication: 1514 - 1517
• a: 11.015 ± 0.003 Å
• b: 12.87 ± 0.001 Å
• c: 10.575 ± 0.001 Å
• α: 90°
• β: 94.78 ± 0.01°
• γ: 90°
• Cell volume: 1493.9 ± 0.4 ų
• Cell temperature: 297 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: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0464
• Goodness-of-fit parameter for significantly intense reflections: 1.458
• Diffraction radiation wavelength: 1.5405 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No