Information card for entry 7243628

Structure parameters

• Formula: C18 H22 N O10.5
• Calculated formula: C18 H22 N O10.5
• SMILES: O1[C@H]2[C@]34O[C@@H]([C@@H]12)C1([C@@H]2O[C@@](CN(C3)C(=O)C)([C@H]3O[C@@H]23)C41C(=O)OC)C(=O)OC.O.O
• Title of publication: Synthesis, X-ray characterization and theoretical study of all-cis 1,4:2,3:5,8:6,7-tetraepoxynaphthalenes: on the importance of through-space α-effect
• Authors of publication: Le , Anh T.; Tran, Thanh Van Thi; Le, Duan T.; Gomila, Rosa Maria; Frontera, Antonio; Zubkov, Fedor Ivanovich
• Journal of publication: CrystEngComm
• Year of publication: 2021
• a: 11.287 ± 0.002 Å
• b: 11.583 ± 0.002 Å
• c: 15.893 ± 0.003 Å
• α: 74.88 ± 0.03°
• β: 86.45 ± 0.03°
• γ: 66.47 ± 0.03°
• Cell volume: 1837 ± 0.8 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: 0.1186
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No