Information card for entry 2237738

Structure parameters

• Chemical name: 3,9-Dimethyl-2,3-dihydrospiro[carbazole-1,2'-[1,3]dithiolan]-4(9<i>H</i>)-one
• Formula: C16 H17 N O S2
• Calculated formula: C16 H17 N O S2
• SMILES: S1C2(SCC1)CC(C(=O)c1c3ccccc3n(c21)C)C
• Title of publication: 3,9-Dimethyl-2,3-dihydrospiro[carbazole-1,2'-[1,3]dithiolan]-4(9<i>H</i>)-one
• Authors of publication: Gülle, Sibel; Çaylak Delibaş, Nagihan; Ergün, Yavuz; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o598 - o599
• a: 16.8163 ± 0.0003 Å
• b: 9.8407 ± 0.0002 Å
• c: 17.2913 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2861.44 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes