Information card for entry 2241694

Structure parameters

• Chemical name: (1<i>RS</i>,21<i>SR</i>,22<i>RS</i>,24<i>SR</i>)-28-Oxo-24-propyl-8,11,14-trioxa-24,27-diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa-2,4,6,15(20),16,18-hexaene acetic acid monosolvate
• Formula: C28 H36 N2 O6
• Calculated formula: C28 H36 N2 O6
• SMILES: [C@H]12c3ccccc3OCCOCCOc3ccccc3[C@H]([C@@H]3C(=O)[C@H]1CN(C3)CCC)N2.OC(=O)C
• Title of publication: Crystal structure of (1<i>RS</i>,21<i>SR</i>,22<i>RS</i>,24<i>SR</i>)-28-oxo-24-propyl-8,11,14-trioxa-24,27-diazapentacyclo[19.5.1.1^22,26^.0^2,7^.0^15,20^]octacosa-2,4,6,15(20),16,18-hexaene acetic acid monosolvate
• Authors of publication: Hieu, Truong Hong; Anh, Le Tuan; Soldatenkov, Anatoly T.; Tuyen, Nguyen Van; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 829 - 832
• a: 9.461 ± 0.0008 Å
• b: 11.673 ± 0.001 Å
• c: 12.9862 ± 0.0011 Å
• α: 83.78 ± 0.002°
• β: 79.998 ± 0.002°
• γ: 67.335 ± 0.002°
• Cell volume: 1301.95 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1062
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes