Information card for entry 2214560

Structure parameters

• Chemical name: 2-[3,5-Bis(5,6-dihydro-4<i>H</i>-1,3-thiazin-2-ylsulfanylmethyl)-2,4,6- trimethylbenzylsulfanyl]-5,6-dihydro-4<i>H</i>-1,3-thiazine
• Formula: C24 H33 N3 S6
• Calculated formula: C24 H33 N3 S6
• SMILES: Cc1c(CSC2=NCCCS2)c(C)c(c(c1CSC1=NCCCS1)C)CSC1=NCCCS1
• Title of publication: 2-[3,5-Bis(5,6-dihydro-4<i>H</i>-1,3-thiazin-2-ylsulfanylmethyl)-2,4,6-trimethylbenzylsulfanyl]-5,6-dihydro-4<i>H</i>-1,3-thiazine
• Authors of publication: Wei Wang; Bing Zhao; Dong Liang; Yu-Lai Feng; Xiao-Yu Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3370 - o3370
• a: 17.146 ± 0.003 Å
• b: 10.123 ± 0.002 Å
• c: 17.408 ± 0.004 Å
• α: 90°
• β: 119.2 ± 0.03°
• γ: 90°
• Cell volume: 2637.5 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes