Information card for entry 7156052

Structure parameters

• Common name: spiro-rhombimine
• Formula: C54 H60 N4 O8
• Calculated formula: C54 H60 N4 O8
• SMILES: O1C2OCC3(C1)COC(OC3)c1ccc(cc1)C=N[C@H]1[C@H](N=Cc3ccc(cc3)C3OCC4(CO3)COC(OC4)c3ccc(cc3)C=N[C@H]3[C@H](N=Cc4ccc2cc4)CCCC3)CCCC1
• Title of publication: Introduction of axial chirality at a spiro carbon atom in the synthesis of pentaerythritol-imine macrocycles.
• Authors of publication: Grajewski, J.; Piotrowska, K.; Zgorzelak, M.; Janiak, A.; Biniek-Antosiak, K; Rychlewska, U.; Gawronski, J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 981 - 987
• a: 10.7257 ± 0.0002 Å
• b: 11.3249 ± 0.0002 Å
• c: 39.4835 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4795.96 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No