Information card for entry 2200203

Structure parameters

• Formula: C25 H31 N O6 S2
• Calculated formula: C25 H31 N O6 S2
• SMILES: S1C(c2c(=O)c(SCCOCCOCCOCC1)ccc(c2)C(C)C)c1ccc(N(=O)=O)cc1
• Title of publication: 18-Isopropyl-15-(4-nitrophenyl)-5,8,11-trioxa-2,14-dithiabicyclo[14.4.1]henicosa-1(20),16,18-trien-21-one
• Authors of publication: Mori, Akira; Kubo, Kanji; Yin, Bing Zhu; Takeshita, Hitoshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o129 - o130
• a: 11.663 ± 0.001 Å
• b: 18.862 ± 0.002 Å
• c: 11.363 ± 0.001 Å
• α: 90°
• β: 94.882 ± 0.006°
• γ: 90°
• Cell volume: 2490.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.194
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No