Information card for entry 2237210

Structure parameters

• Chemical name: Ethyl 8,13-dioxa-21-azapentacyclo[18.5.1.0^2,7^.0^14,19^.0^21,25^]hexacosa- 2(7),3,5,14,16,18-hexaene-26-carboxylate
• Formula: C26 H31 N O4
• Calculated formula: C26 H31 N O4
• SMILES: C1CC[C@H]2[C@H]3[C@H]([C@@H](c4ccccc4OCCCCOc4c3cccc4)N12)C(=O)OCC.C1CC[C@@H]2[C@@H]3[C@@H]([C@H](c4ccccc4OCCCCOc4c3cccc4)N12)C(=O)OCC
• Title of publication: Ethyl 8,13-dioxa-21-azapentacyclo[18.5.1.0^2,7^.0^14,19^.0^21,25^]hexacosa-2(7),3,5,14,16,18-hexaene-26-carboxylate
• Authors of publication: Narayanan, Sibi; Srinivasan, Thothadri; Purushothaman, Santhanagopalan; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o25
• a: 10.4784 ± 0.0005 Å
• b: 10.2624 ± 0.0004 Å
• c: 21.0937 ± 0.001 Å
• α: 90°
• β: 95.35 ± 0.003°
• γ: 90°
• Cell volume: 2258.4 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes