Information card for entry 7154947

Structure parameters

• Formula: C43 H49 N3 O4
• Calculated formula: C43 H49 N3 O4
• SMILES: O1C(=O)c2nc(C(=O)O[C@H]3[C@H](N(Cc4cc(ccc4)CN([C@H]4[C@H]1CCCC4)[C@H](c1ccccc1)C)[C@H](c1ccccc1)C)CCCC3)ccc2
• Title of publication: Synthesis and characterization of chiral aza-macrocycles and study of their enantiomer recognition ability for organo-phosphoric acid and phosphonic acid derivatives by (31)P NMR and fluorescence spectroscopy.
• Authors of publication: Khanvilkar, Aditya N.; Bedekar, Ashutosh V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2742 - 2748
• a: 12.8516 ± 0.0002 Å
• b: 13.959 ± 0.0003 Å
• c: 21.1978 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3802.79 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0492
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No