Information card for entry 2237769

Structure parameters

• Chemical name: 8,11,24-Trioxa-21-thia-19-azapentacyclo[16.6.0.0^2,7^.0^12,17^.0^19,23^]tetracosa-2(7),3,5,12,14,16-hexaene
• Formula: C19 H19 N O3 S
• Calculated formula: C19 H19 N O3 S
• SMILES: c12ccccc1[C@H]1[C@H](c3ccccc3OCCO2)O[C@@H]2CSCN12.c12ccccc1[C@@H]1[C@@H](c3ccccc3OCCO2)O[C@H]2CSCN12
• Title of publication: 8,11,24-Trioxa-21-thia-19-azapentacyclo[16.6.0.0^2,7^.0^12,17^.0^19,23^]tetracosa-2(7),3,5,12,14,16-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: o898
• a: 10.725 ± 0.005 Å
• b: 10.405 ± 0.005 Å
• c: 14.93 ± 0.005 Å
• α: 90°
• β: 100.262 ± 0.005°
• γ: 90°
• Cell volume: 1639.4 ± 1.2 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: 0.0812
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes