Information card for entry 2238046

Structure parameters

• Chemical name: 8,13,26-Trioxa-23-thia-21-azapentacyclo[18.6.0.0^2,7^.0^14,19^.0^21,25^]hexacosa-2(7),3,5,14,16,18-hexaene
• Formula: C21 H23 N O3 S
• Calculated formula: C21 H23 N O3 S
• SMILES: S1C[C@H]2O[C@@H]3[C@@H](N2C1)c1c(OCCCCOc2c3cccc2)cccc1.S1C[C@@H]2O[C@H]3[C@H](N2C1)c1c(OCCCCOc2c3cccc2)cccc1
• Title of publication: 8,13,26-Trioxa-23-thia-21-azapentacyclo[18.6.0.0^2,7^.0^14,19^.0^21,25^]hexacosa-2(7),3,5,14,16,18-hexaene
• Authors of publication: Devi, Seenivasan Karthiga; Srinivasan, Thothadri; Purushothaman, Santhanagopalan; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o892
• a: 9.9858 ± 0.0005 Å
• b: 17.883 ± 0.0008 Å
• c: 10.2054 ± 0.0004 Å
• α: 90°
• β: 94.663 ± 0.002°
• γ: 90°
• Cell volume: 1816.41 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes