Information card for entry 2209404

Structure parameters

• Chemical name: 11,18-Diphenoxy-3,26-dioxa-13,16- diazahexacyclo[26.2.2.0^4,9^.0^10,13^.0^16,19^.0^20,25^]dotriaconta- 1(31),4,6,8,20,22,24,28(32),29-nonaene-12,17-dione
• Formula: C40 H34 N2 O6
• Calculated formula: C40 H34 N2 O6
• SMILES: c1(ccccc1)O[C@@H]1C(=O)N2[C@@H]1c1c(cccc1)OCc1cccc(COc3c([C@H]4[C@H](C(=O)N4CC2)Oc2ccccc2)cccc3)c1
• Title of publication: 11,18-Diphenoxy-3,26-dioxa-13,16-diazahexacyclo[26.2.2.0^4,9^.0^10,13^.0^16,19^.0^20,25^]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene-12,17-dione
• Authors of publication: D. Gayathri; D. Latha; D. Velmurugan; K. Ravikumar; M. Arumugam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3082 - o3084
• a: 8.3548 ± 0.0006 Å
• b: 18.154 ± 0.0013 Å
• c: 22.0663 ± 0.0016 Å
• α: 90°
• β: 90.528 ± 0.001°
• γ: 90°
• Cell volume: 3346.7 ± 0.4 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: 0.0522
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes