Information card for entry 2203127

Structure parameters

• Chemical name: N-(2-Benzyloxyethyl)-4,7-dimethyl-6-(1,3-dithiolan-2-yl)-1,2,3,4,5,6- hexahydro-1,5-methano-2-azocino[4,3-b]indol-2-one
• Formula: C27 H30 N2 O2 S2
• Calculated formula: C27 H30 N2 O2 S2
• SMILES: C[C@H]1C(=O)N([C@@H]2c3c(n(c4c3cccc4)C)C3(SCCS3)[C@H]1C2)CCOCc1ccccc1
• Title of publication: <i>N</i>-(2-Benzyloxyethyl)-4,7-dimethyl-6-(1,3-dithiolan-2-yl)-1,2,3,4,5,6-hexahydro-1,5-methano-2-azocino[4,3-<i>b</i>]indol-2-one
• Authors of publication: Hökelek, Tuncer; Uludağ, Nesimi; Patır, Süleyman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o25 - o27
• a: 7.8787 ± 0.001 Å
• b: 12.446 ± 0.002 Å
• c: 24.501 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2402.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes