Information card for entry 2311309

Structure parameters

• Chemical name: Tetraethyl 27,30-dioxo-7,12,20,25-tetra-<i>tert</i>-butyl-3,16-dioxa-9,22,28,31-tetrathiaheptacyclo[21.3.1.1^1,5^.1^4,8^.1^10,14^.1^14,18^.1^17,21^]dotriaconta-4,6,8(29),10,12,17,19,21(32),23,25-decaene-2,2,15,15-tetracarboxylate
• Formula: C54 H64 O12 S4
• Calculated formula: C54 H64 O12 S4
• SMILES: C1=C(C=C2C(=O)[C@@]31Sc1c(OC3(C(=O)OCC)C(=O)OCC)c(SC3=CC(=C[C@@]4(C(C(=O)OCC)(C(=O)OCC)Oc5c(S2)cc(cc5S4)C(C)(C)C)C3=O)C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)C
• Title of publication: Crystal structure of tetra-ethyl 27,30-dioxo-7,12,20,25-tetra-tert-but-yl-3,16-dioxa-9,22,28,31-tetra-thia-hepta-cyclo-[21.3.1.1(1,5).1(4,8).1(10,14).1(14,18).1(17,21)]dotriaconta-4,6,8(29),10,12,17,19,21(32),23,25-deca-ene-2,2,15,15-tetra-carboxyl-ate.
• Authors of publication: Akkurt, Mehmet; Jasinski, Jerry P.; Mohamed, Shaaban K.; Omran, Omran A.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 10
• Pages of publication: o778 - 9
• a: 10.9366 ± 0.0006 Å
• b: 11.7386 ± 0.0005 Å
• c: 12.6262 ± 0.0008 Å
• α: 100.018 ± 0.004°
• β: 113.884 ± 0.006°
• γ: 105.884 ± 0.004°
• Cell volume: 1348.75 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No