Information card for entry 2226338

Structure parameters

• Chemical name: 6,6-[Ethylenebis(sulfanediyl)]-2-(2-methoxyethyl)-1,2,3,4,5,6-hexahydro- 1,5-methano-1<i>H</i>-azocino[4,3-<i>b</i>]indol-3-one
• Formula: C19 H22 N2 O2 S2
• Calculated formula: C19 H22 N2 O2 S2
• SMILES: S1C2(SCC1)[C@@H]1CC(=O)N([C@H](c3c2[nH]c2ccccc32)C1)CCOC.S1C2(SCC1)[C@H]1CC(=O)N([C@@H](c3c2[nH]c2ccccc32)C1)CCOC
• Title of publication: 6,6-[Ethylenebis(sulfanediyl)]-2-(2-methoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methano-1<i>H</i>-azocino[4,3-<i>b</i>]indol-3-one
• Authors of publication: Tercan, Barış; Yüksel, Fatma; Patır, Süleyman; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1275 - o1276
• a: 11.2233 ± 0.0003 Å
• b: 15.4228 ± 0.0005 Å
• c: 12.3027 ± 0.0004 Å
• α: 90°
• β: 121.267 ± 0.002°
• γ: 90°
• Cell volume: 1820.23 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes