Information card for entry 4034180

Structure parameters

• Formula: C119.75 H153.5 N24 O25
• Calculated formula: C119.75 H153.5 N24 O25
• SMILES: O=C1NCCN(CCNC(=O)c2nc(ccc2)C(=O)NCCN(CCNC(=O)c2nc(ccc2)C(=O)NCCN(CCNC(=O)c2nc(ccc2)C(=O)NCCN(CCNC(=O)c2nc1ccc2)CCNc1ccc2C(=O)N(C(=O)c3cccc1c23)CCC)CCNc1ccc2C(=O)N(C(=O)c3cccc1c23)CCC)CCNc1ccc2C(=O)N(C(=O)c3cccc1c23)CCC)CCNc1ccc2C(=O)N(C(=O)c3cccc1c23)CCC.OC.OC.OC.O.OC.OC.OC.OC.OC
• Title of publication: Conformational Selection in Anion Recognition: cGMP-Selective Binding by a Naphthalimide-Functionalized Amido-Amine Macrocycle.
• Authors of publication: Oshchepkov, Aleksandr S.; Shumilova, Tatiana A.; Zerson, Mario; Magerle, Robert; Khrustalev, Victor N.; Kataev, Evgeny A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9034 - 9043
• a: 14.357 ± 0.003 Å
• b: 15.749 ± 0.003 Å
• c: 30.441 ± 0.006 Å
• α: 84.29 ± 0.03°
• β: 77.01 ± 0.03°
• γ: 63.61 ± 0.03°
• Cell volume: 6008 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No