Information card for entry 2211624

Structure parameters

• Chemical name: Diethyl 4-iodo-1,22-dioxo-15-(4-pyridylethynyl)-1,20,12,21- tetraazahexacyclo[10.10.2.0^3,8^.0^10,23^.0^14,20^.0^21,24^]tetracosa- 3,5,7,14,16,18-hexaene-23,24-dicarboxylate
• Formula: C33 H28 I N5 O6
• Calculated formula: C33 H28 I N5 O6
• SMILES: CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(I)ccc2)cccc4C#Cc1ccncc1.CCOC(=O)[C@@]12N3Cc4c(CN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(I)ccc2)cccc4C#Cc1ccncc1
• Title of publication: Diethyl 4-iodo-1,22-dioxo-15-(4-pyridylethynyl)-1,20,12,21-tetraazahexacyclo[10.10.2.0^3,8^.0^10,23^.0^14,20^.0^21,24^]tetracosa-3,5,7,14,16,18-hexaene-23,24-dicarboxylate: a molecular clip based on bis(ethoxycarbonyl)glycoluril
• Authors of publication: Yun-Feng Chen; Jing Qin; Li-Ping Cao; Meng Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5881 - o5882
• a: 38.825 ± 0.003 Å
• b: 8.5516 ± 0.0006 Å
• c: 18.8448 ± 0.0014 Å
• α: 90°
• β: 108.773 ± 0.001°
• γ: 90°
• Cell volume: 5923.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1512
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2427
• Weighted residual factors for all reflections included in the refinement: 0.2778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes