Information card for entry 2237607

Structure parameters

• Chemical name: Ethyl 23-benzyl-8,11,14-trioxa-23,28,29-triazapentacyclo[19.7.1.0^2,7^.0^15,20^.0^22,27^]nonacosa-2,4,6,15(20),16,18,21,26-octaene-26-carboxylate
• Formula: C33 H35 N3 O5
• Calculated formula: C33 H35 N3 O5
• SMILES: [C@@H]12c3ccccc3OCCOCCOc3ccccc3C(=C3C(=C(CCN3Cc3ccccc3)C(=O)OCC)N1)N2
• Title of publication: Ethyl 23-benzyl-8,11,14-trioxa-23,28,29-triazapentacyclo[19.7.1.0^2,7^.0^15,20^.0^22,27^]nonacosa-2,4,6,15(20),16,18,21,26-octaene-26-carboxylate
• Authors of publication: Hieu, Truong Hong; Anh, Le Tuan; Soldatenkov, Anatoly T.; Vasil'ev, Vasily G.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o565 - o566
• a: 10.5304 ± 0.0005 Å
• b: 12.6363 ± 0.0005 Å
• c: 10.7246 ± 0.0005 Å
• α: 90°
• β: 92.865 ± 0.001°
• γ: 90°
• Cell volume: 1425.29 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes