Information card for entry 2234943

Structure parameters

• Chemical name: <i>N</i>-(2,4-Dioxo-3-azatricyclo[7.3.1.0^5,13^]trideca-1(13),5,7,9,11- pentaen-3-yl)thiourea
• Formula: C13 H9 N3 O2 S
• Calculated formula: C13 H9 N3 O2 S
• SMILES: S=C(NN1C(=O)c2cccc3cccc(c23)C1=O)N
• Title of publication: <i>N</i>-[2,4-Dioxo-3-azatricyclo[7.3.1.0^5,13^]trideca-1(13),5,7,9,11-pentaen-3-yl]thiourea
• Authors of publication: Al-Salahi, Rashad; Al-Omar, Mohamed; Marzouk, Mohamed; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1811
• a: 4.5861 ± 0.0002 Å
• b: 11.0475 ± 0.0004 Å
• c: 22.5594 ± 0.0009 Å
• α: 89.196 ± 0.003°
• β: 88.073 ± 0.003°
• γ: 81.128 ± 0.003°
• Cell volume: 1128.61 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes