Information card for entry 2205654

Structure parameters

• Chemical name: 6-Bromo-8-Thio-1,4-Epoxybicyclo[4.3.0]non-2-ene
• Formula: C8 H9 Br O S
• Calculated formula: C8 H9 Br O S
• SMILES: C1[C@]2(C[C@@H]3C=C[C@@]2(CS1)O3)Br.C1[C@@]2(C[C@H]3C=C[C@]2(CS1)O3)Br
• Title of publication: 6-Bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene
• Authors of publication: Büyükgüngör, Orhan; Koşar, Başak; Demircan, Aydın; Turaç, Ersen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1441 - o1442
• a: 6.6508 ± 0.001 Å
• b: 7.9576 ± 0.0012 Å
• c: 8.4012 ± 0.0012 Å
• α: 81.03 ± 0.012°
• β: 88.572 ± 0.012°
• γ: 81.179 ± 0.012°
• Cell volume: 434 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes