Information card for entry 4029887

Structure parameters

• Chemical name: 2,2,2",2"-Tetrachloro-1'-methyldispiro[cyclopropane-1,3'- bicyclo[3.3.1]nonane-7',1"-cyclopropane]
• Formula: C14 H18 Cl4
• Calculated formula: C14 H18 Cl4
• SMILES: [C@@]12(CC3(C[C@@]4(CC(C1)C3)C(C4)(Cl)Cl)C)C(C2)(Cl)Cl
• Title of publication: symm-Tetramethylenecyclooctane: En Route to Polyspirocycles.
• Authors of publication: Averina, Elena B.; Sedenkova, Kseniya N.; Bakhtin, Stanislav G.; Grishin, Yuri K.; Kutateladze, Andrei G.; Roznyatovsky, Vitaly A.; Rybakov, Victor B.; Butov, Gennady M.; Kuznetsova, Tamara S.; Zefirov, Nikolay S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8163 - 8170
• a: 7.8402 ± 0.0003 Å
• b: 15.7396 ± 0.0007 Å
• c: 12.4837 ± 0.0004 Å
• α: 90°
• β: 103.122 ± 0.003°
• γ: 90°
• Cell volume: 1500.28 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No