Information card for entry 2235959

Structure parameters

• Chemical name: Dimethyl 2-(24-acetyl-28-oxo-8,11,14-trioxa-24,27- diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa- 2,4,6,15(20),16,18-hexaen-27-yl)but-2-enedioate
• Formula: C31 H34 N2 O9
• Calculated formula: C31 H34 N2 O9
• SMILES: [C@H]12c3ccccc3OCCOCCOc3ccccc3[C@H]([C@H]3CN(C[C@@H]1C3=O)C(=O)C)N2C(=C\C(=O)OC)\C(=O)OC
• Title of publication: Dimethyl 2-[24-acetyl-28-oxo-8,11,14-trioxa-24,27-diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa-2,4,6,15(20),16,18-hexaen-27-yl]but-2-enedioate
• Authors of publication: Hieu, Truong Hong; Anh, Le Tuan; Soldatenkov, Anatoly T.; Kolyadina, Nadezhda M.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2431 - o2432
• a: 9.6634 ± 0.0006 Å
• b: 26.3883 ± 0.0018 Å
• c: 11.4375 ± 0.0008 Å
• α: 90°
• β: 99.614 ± 0.001°
• γ: 90°
• Cell volume: 2875.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes