Information card for entry 2213826

Structure parameters

• Chemical name: 2,10,12-Trimethyl-12H-5,7-dioxa-6-thiadibenzo[a,d]cyclooctene 6-oxide
• Formula: C16 H16 O3 S
• Calculated formula: C16 H16 O3 S
• SMILES: S1(=O)Oc2c(cc(C)cc2)C(c2c(O1)ccc(C)c2)C
• Title of publication: 2,10,12-Trimethyl-12<i>H</i>-5,7-dioxa-6-thiadibenzo[<i>a</i>,<i>d</i>]cyclooctene 6-oxide
• Authors of publication: Dong, Su-Lan; Xu, Bing; Feng, Zhi-Qiang; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2992
• a: 14.122 ± 0.003 Å
• b: 8.088 ± 0.0016 Å
• c: 25.343 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2894.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes