Information card for entry 2224412

Structure parameters

• Chemical name: Dimethyl 11,13-dimethyl-16-[1,2-bis(methoxycarbonyl)ethenyl]-12-oxo-16,17-dioxa-18- azahexacyclo[7.5.1.1^1,4^.1^6,9^.1^10,14^.0^5,15^]octadeca- 2,7-diene-2,3-dicarboxylate
• Formula: C27 H29 N O11
• Calculated formula: C27 H29 N O11
• SMILES: O1[C@]23C(=C([C@@H]1[C@H]1[C@H]4O[C@@](C=C4)([C@@H]4N([C@H]2[C@H](C(=O)[C@H]4C)C)C(=C\C(=O)OC)\C(=O)OC)[C@@H]31)C(=O)OC)C(=O)OC.O1[C@@]23C(=C([C@H]1[C@@H]1[C@@H]4O[C@](C=C4)([C@H]4N([C@@H]2[C@@H](C(=O)[C@@H]4C)C)C(=C\C(=O)OC)\C(=O)OC)[C@H]31)C(=O)OC)C(=O)OC
• Title of publication: Dimethyl 11,13-dimethyl-16-[1,2-bis(methoxycarbonyl)ethenyl]-12-oxo-16,17-dioxa-18-azahexacyclo[7.5.1.1^1,4^.1^6,9^.1^10,14^.0^5,15^]octadeca-2,7-diene-2,3-dicarboxylate
• Authors of publication: Gurbanov, Atash V.; Nikitina, Eugeniya V.; Sorokina, Elena A.; Zubkov, Fedor I.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3243 - o3244
• a: 16.143 ± 0.0007 Å
• b: 9.1365 ± 0.0004 Å
• c: 16.9658 ± 0.0007 Å
• α: 90°
• β: 95.019 ± 0.001°
• γ: 90°
• Cell volume: 2492.7 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes