Information card for entry 7154718

Structure parameters

• Formula: C28 H30 N2 O5
• Calculated formula: C28 H30 N2 O5
• SMILES: O1Cc2ccc(CNC(=O)c3cccc(C(=O)NCc4ccc(cc4)COCCOCC1)c3)cc2
• Title of publication: The rapid synthesis and dynamic behaviour of an isophthalamide [2]catenane.
• Authors of publication: Marrs, Calum N.; Evans, Nicholas H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 45
• Pages of publication: 11021 - 11025
• a: 10.6388 ± 0.0003 Å
• b: 9.0437 ± 0.0003 Å
• c: 24.8594 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.83 ± 0.13 ų
• Cell temperature: 99.97 ± 0.1 K
• Ambient diffraction temperature: 99.97 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No