Information card for entry 1553824

Structure parameters

• Formula: C26 H28 N2 O5
• Calculated formula: C26 H28 N2 O5
• SMILES: [C@@]12(C[C@H]3[C@@H]([C@H](C(=N[C@@]13C)C)[C@@H]2c1cc(ccc1)N(=O)=O)c1ccccc1)C(=O)OCCOC.[C@]12(C[C@@H]3[C@H]([C@@H](C(=N[C@]13C)C)[C@H]2c1cc(ccc1)N(=O)=O)c1ccccc1)C(=O)OCCOC
• Title of publication: An unexpected acid-catalyzed decomposition reaction of cilnidipine and pranidipine to the decarboxylative bridged tricyclic products via cascade rearrangements
• Authors of publication: Yang, Minghua; Zhang, Shusheng; Zhang, Xiang; Wang, Haoyang; Zhang, Fang; Hou, Yuting; Su, Yue; Guo, Yinlong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 2163
• a: 7.75 ± 0.001 Å
• b: 20.882 ± 0.003 Å
• c: 14.5149 ± 0.0019 Å
• α: 90°
• β: 93.914 ± 0.003°
• γ: 90°
• Cell volume: 2343.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1081
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No