Information card for entry 2208200

Structure parameters

• Chemical name: 4-Ethyl-6,6-ethylenedithio-2-(2-methoxyethyl)-7-methoxymethylene- 2,3,4,5,6,7-hexahydro-1,5-methano-1H-azocino[4,3-b]indol-3-one
• Formula: C23 H30 N2 O3 S2
• Calculated formula: C23 H30 N2 O3 S2
• SMILES: S1C2(SCC1)[C@@H]1[C@H](C(=O)N([C@H](c3c2n(c2ccccc32)COC)C1)CCOC)CC.S1C2(SCC1)[C@H]1[C@@H](C(=O)N([C@@H](c3c2n(c2ccccc32)COC)C1)CCOC)CC
• Title of publication: 4-Ethyl-6,6-ethylenedithio-2-(2-methoxyethyl)-7-methoxymethylene-2,3,4,5,6,7-hexahydro-1,5-methano-1<i>H</i>-azocino[4,3-<i>b</i>]indol-3-one
• Authors of publication: Hökelek, Tuncer; Uludağ, Nesimi; Patır, Süleyman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o791 - o793
• a: 15.897 ± 0.003 Å
• b: 7.0394 ± 0.0014 Å
• c: 21.195 ± 0.003 Å
• α: 90°
• β: 111.164 ± 0.013°
• γ: 90°
• Cell volume: 2211.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes