Information card for entry 2209095

Structure parameters

• Chemical name: 6-Chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene
• Formula: C8 H9 Cl O S
• Calculated formula: C8 H9 Cl O S
• SMILES: [C@]12(C[C@H]3C=C[C@]1(CSC2)O3)Cl.[C@@]12(C[C@@H]3C=C[C@@]1(CSC2)O3)Cl
• Title of publication: 6-Chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene
• Authors of publication: Koşar, Başak; Göktürk, Ersen; Kazaz, Cavit; Büyükgüngör, Orhan; Demircan, Aydın
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2144 - o2145
• a: 6.651 ± 0.003 Å
• b: 7.971 ± 0.003 Å
• c: 8.048 ± 0.003 Å
• α: 80.33 ± 0.03°
• β: 89.07 ± 0.03°
• γ: 81.43 ± 0.03°
• Cell volume: 415.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes