Information card for entry 2221542

Structure parameters

• Common name: 1,6-Dioxa[6.2]orthocyclophane-[13,14]pyrrolo[2,1-<i>b</i>]oxazole
• Chemical name: 2^4^,4,8-Trioxa-2^1^-aza-1,3,6(1,2)-tribenzena-2(2,3)- bicyclo[3.3.0]octanacyclooctaphane
• Formula: C26 H25 N O3
• Calculated formula: C26 H25 N O3
• SMILES: O1Cc2c(cccc2)COc2c([C@H]3N4[C@@H](O[C@H]3c3c1cccc3)CCC4)cccc2.O1Cc2c(cccc2)COc2c([C@@H]3N4[C@H](O[C@@H]3c3c1cccc3)CCC4)cccc2
• Title of publication: 2^4^,4,8-Trioxa-2^1^-aza-1,3,6(1,2)-tribenzena-2(2,3)-bicyclo[3.3.0]octanacyclooctaphane
• Authors of publication: Seshadri, P. R.; Balakrishnan, B.; Ilangovan, K.; Purushothaman, S.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o670
• a: 31.1942 ± 0.0007 Å
• b: 8.3992 ± 0.0002 Å
• c: 16.0323 ± 0.0004 Å
• α: 90°
• β: 101.468 ± 0.001°
• γ: 90°
• Cell volume: 4116.7 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1091
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes