Information card for entry 2219392

Structure parameters

• Chemical name: (2<i>R</i>,3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>,9<i>R</i>,10a<i>R</i>, 11<i>S</i>,14<i>R</i>,14a<i>S</i>)-<i>rel</i>-3a,4,7,7a,10a,11,14,14a- Octahydro-4,14:7,11-diepoxy-2,9-propanonaphtho[1,2-f:5,6-f']diisoindole- 1,3,8,10-tetrone
• Formula: C25 H18 N2 O6
• Calculated formula: C25 H18 N2 O6
• SMILES: O=C1N2C(=O)[C@@H]3[C@H]1[C@H]1O[C@@H]3c3c1c1ccc4c(c1cc3)[C@@H]1O[C@H]4[C@@H]3C(=O)N(C(=O)[C@H]13)CCC2.O=C1N2C(=O)[C@H]3[C@@H]1[C@@H]1O[C@H]3c3c1c1ccc4c(c1cc3)[C@H]1O[C@@H]4[C@H]3C(=O)N(C(=O)[C@@H]13)CCC2
• Title of publication: (2<i>R</i>,3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>,9<i>R</i>,10a<i>R</i>,11<i>S</i>,14<i>R</i>,14a<i>S</i>)-<i>rel</i>-3a,4,7,7a,10a,11,14,14a-Octahydro-4,14:7,11-diepoxy-2,9-propanonaphtho[1,2-<i>f</i>:5,6-<i>f</i>']diisoindole-1,3,8,10-tetrone (9CI): a cyclophane derived from naphtho[1,2-<i>c</i>:5,6-<i>c</i>]difuran
• Authors of publication: Thibault, Michelle E.; Parvez, Masood; Dibble, Peter W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1837
• a: 21.635 ± 0.009 Å
• b: 21.635 ± 0.009 Å
• c: 8.262 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3867 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes