Information card for entry 2225145

Structure parameters

• Chemical name: 2-Ethyl-6,6-ethylenedisulfanediyl-7-methoxymethyl-1,2,3,4,5,6-hexahydro-1,5- methanoazocino[4,3-<i>b</i>]indol-3-one
• Formula: C20 H24 N2 O2 S2
• Calculated formula: C20 H24 N2 O2 S2
• SMILES: S1C2(SCC1)[C@@H]1CC(=O)N([C@H](c3c2n(c2ccccc32)COC)C1)CC.S1C2(SCC1)[C@H]1CC(=O)N([C@@H](c3c2n(c2ccccc32)COC)C1)CC
• Title of publication: 2-Ethyl-6,6-ethylenedisulfanediyl-7-methoxymethyl-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-<i>b</i>]indol-3-one
• Authors of publication: Tercan, Barış; Şahin, Ertan; Patır, Süleyman; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o328
• a: 14.0409 ± 0.0003 Å
• b: 6.8916 ± 0.0002 Å
• c: 20.282 ± 0.0004 Å
• α: 90°
• β: 109.783 ± 0.002°
• γ: 90°
• Cell volume: 1846.74 ± 0.08 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: 0.0808
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes