Information card for entry 2231220

Structure parameters

• Chemical name: (2<i>RS</i>,3<i>SR</i>,10<i>SR</i>,11<i>RS</i>)-3,10-Diphenoxy-18,21-dioxa-5,8- diazapentacyclo[20.4.0.0^2,5^.0^8,11^.0^12,17^]hexacosa- 1(26),12,14,16,22,24-hexaene-4,9-dione ethyl acetate hemisolvate
• Formula: C36 H34 N2 O7
• Calculated formula: C36 H34 N2 O7
• SMILES: O=C1N2[C@H](c3c(OCCOc4c([C@H]5N(C(=O)[C@H]5Oc5ccccc5)CC2)cccc4)cccc3)[C@@H]1Oc1ccccc1.O=C1N2[C@@H](c3c(OCCOc4c([C@@H]5N(C(=O)[C@@H]5Oc5ccccc5)CC2)cccc4)cccc3)[C@H]1Oc1ccccc1.O(C(=O)C)CC
• Title of publication: (2<i>RS</i>,3<i>SR</i>,10<i>SR</i>,11<i>RS</i>)-3,10-Diphenoxy-18,21-dioxa-5,8-diazapentacyclo[20.4.0.0^2,5^.0^8,11^.0^12,17^]hexacosa-1(26),12,14,16,22,24-hexaene-4,9-dione ethyl acetate hemisolvate
• Authors of publication: Suresh, J.; Arumugam, Natarajan; Almansour, Abdulrahman I.; Karama, Usama; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2203
• a: 18.037 ± 0.003 Å
• b: 17.201 ± 0.003 Å
• c: 21.589 ± 0.004 Å
• α: 90°
• β: 108.722 ± 0.01°
• γ: 90°
• Cell volume: 6344 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1115
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes