Information card for entry 7127687

Structure parameters

• Formula: C28 H32 N4 O5
• Calculated formula: C28 H32 N4 O5
• SMILES: O=C([O-])[C@H](O)c1ccccc1.[O-]C(=O)[C@H]([NH2+]Cc1cc2c(c3c(C2)cccc3)cc1)CCCNC(=[NH2+])N
• Title of publication: Molecular-level insights into the self-assembly driven enantioselective recognition process.
• Authors of publication: Gambhir, Diksha; Mondal, Bhaskar; Koner, Rik Rani
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 20
• Pages of publication: 2535 - 2538
• a: 10.8308 ± 0.0008 Å
• b: 5.779 ± 0.0004 Å
• c: 21.3692 ± 0.0013 Å
• α: 90°
• β: 91.933 ± 0.007°
• γ: 90°
• Cell volume: 1336.76 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No