Information card for entry 2234571

Structure parameters

• Chemical name: Dimethyl 2-[23-oxo-22,24-diphenyl-8,11,14-trioxa-25- azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18- hexaen-25-yl]but-2-enedioate
• Formula: C39 H37 N O8
• Calculated formula: C39 H37 N O8
• SMILES: O=C1[C@@H]([C@H]2c3c(OCCOCCOc4c([C@@H]([C@@H]1c1ccccc1)N2C(=C\C(=O)OC)\C(=O)OC)cccc4)cccc3)c1ccccc1
• Title of publication: Dimethyl 2-[23-oxo-22,24-diphenyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaen-25-yl]but-2-enedioate
• Authors of publication: Anh, Le Tuan; Hieu, Truong Hong; Soldatenkov, Anatoly T.; Soldatova, Svetlana A.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1386 - o1387
• a: 10.9914 ± 0.0006 Å
• b: 11.7868 ± 0.0006 Å
• c: 13.7725 ± 0.0007 Å
• α: 114.306 ± 0.001°
• β: 91.211 ± 0.001°
• γ: 91.984 ± 0.001°
• Cell volume: 1623.92 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes