Information card for entry 2236422

Structure parameters

• Chemical name: <i>meso</i>-(1<i>S</i>*,21<i>R</i>*)-25-Methyl-8,11,14-trioxa-22,24,25- triazatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18- hexaene-23-thione chloroform monosolvate
• Formula: C21 H24 Cl3 N3 O3 S
• Calculated formula: C21 H24 Cl3 N3 O3 S
• SMILES: S=C1N[C@H]2c3c(OCCOCCOc4c([C@@H](N1)N2C)cccc4)cccc3.ClC(Cl)Cl
• Title of publication: <i>meso</i>-(1<i>S</i>*,21<i>R</i>*)-25-Methyl-8,11,14-trioxa-22,24,25-triazatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaene-23-thione chloroform monosolvate
• Authors of publication: Hieu, Truong Hong; Anh, Le Tuan; Soldatenkov, Anatoly T.; Kurilkin, Vladimir V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2848 - o2849
• a: 17.837 ± 0.0005 Å
• b: 13.9173 ± 0.0004 Å
• c: 19.0561 ± 0.0006 Å
• α: 90°
• β: 99.222 ± 0.001°
• γ: 90°
• Cell volume: 4669.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes