Information card for entry 1506902

Structure parameters

• Chemical name: 5-endo-6-exo-bis(chloromethanesulfonyl)bicyclo[2.2.1]hept-2-ene
• Formula: C9 H12 Cl2 O4 S2
• Calculated formula: C9 H12 Cl2 O4 S2
• SMILES: S(=O)(=O)([C@H]1[C@H]2C=C[C@H](C2)[C@@H]1S(=O)(=O)CCl)CCl.S(=O)(=O)([C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1S(=O)(=O)CCl)CCl
• Title of publication: Chloromethanesulfonylethene and dichloromethanesulfonylethene: new reagents for tandem Diels-Alder/Ramberg-Bäcklund reactions.
• Authors of publication: Block, Eric; Jeon, Hak Rim; Zhang, Shao-Zhong; Dikarev, Evgeny V.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 437 - 440
• a: 9.9279 ± 0.0006 Å
• b: 7.8341 ± 0.0004 Å
• c: 15.8873 ± 0.0009 Å
• α: 90°
• β: 95.946 ± 0.001°
• γ: 90°
• Cell volume: 1229.01 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No