Information card for entry 2016896

Structure parameters

• Chemical name: 11,14-dimethyl-dibenzo[c,i][1,2,5,8]dithiadiazecine- 12,13(11H,14H)-dione
• Formula: C16 H14 N2 O2 S2
• Calculated formula: C16 H14 N2 O2 S2
• SMILES: S1Sc2c(N(C(=O)C(=O)N(c3c1cccc3)C)C)cccc2
• 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: 27.229 ± 0.003 Å
• b: 7.649 ± 0.001 Å
• c: 7.358 ± 0.001 Å
• α: 90°
• β: 90.82 ± 0.02°
• γ: 90°
• Cell volume: 1532.3 ± 0.3 ų
• Cell temperature: 297 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 significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 1.5405 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No