Information card for entry 2230191

Structure parameters

• Chemical name: 1-(9-Methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^]trideca- 2,4,6-trien-13-yl)ethan-1-one
• Formula: C13 H14 N2 O2 S
• Calculated formula: C13 H14 N2 O2 S
• SMILES: S=C1N[C@@]2(Oc3c([C@H](N1)[C@@H]2C(=O)C)cccc3)C.S=C1N[C@]2(Oc3c([C@@H](N1)[C@H]2C(=O)C)cccc3)C
• Title of publication: 1-(9-Methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^]trideca-2,4,6-trien-13-yl)ethanone
• Authors of publication: Kurbanova, Malahat M.; Maharramov, Abel M.; Novruzova, Aysel B.; Gurbanov, Atash V.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1156
• a: 8.2382 ± 0.0005 Å
• b: 19.1223 ± 0.0012 Å
• c: 9.2209 ± 0.0006 Å
• α: 90°
• β: 114.623 ± 0.001°
• γ: 90°
• Cell volume: 1320.51 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1118
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes