Information card for entry 2238193

Structure parameters

• Chemical name: Methyl 11,14,16-triphenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate
• Formula: C33 H26 N2 O4
• Calculated formula: C33 H26 N2 O4
• SMILES: c1(ccccc1)n1c2c([C@@H]3[C@@]([C@@H](c4ccccc4)O2)(C(=O)OC)COc2ccccc32)c(c2ccccc2)n1.c1(ccccc1)n1c2c([C@H]3[C@]([C@H](c4ccccc4)O2)(C(=O)OC)COc2ccccc32)c(c2ccccc2)n1
• Title of publication: Methyl 11,14,16-triphenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate
• Authors of publication: Kanchanadevi, J.; Anbalagan, G.; Kannan, D.; Gunasekaran, B.; Manivannan, V.; Bakthadoss, N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1035
• a: 11.916 ± 0.005 Å
• b: 10.876 ± 0.005 Å
• c: 21.153 ± 0.005 Å
• α: 90°
• β: 105.797 ± 0.005°
• γ: 90°
• Cell volume: 2637.9 ± 1.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes