Information card for entry 2007310

Structure parameters

• Chemical name: (1R*,2R*,4R*,5S*,1'E)-1,2,4-trichloro-5-(2'-chloroethenyl-1,5- dimethylcyclohexane)
• Formula: C10 H14 Cl4
• Calculated formula: C10 H14 Cl4
• SMILES: Cl[C@@]1([C@H](Cl)C[C@@H](Cl)[C@@](\C=C\Cl)(C1)C)C
• Title of publication: Absolute Configuration of a Tetrachloro Monoterpene from <i>Plocamium cartilagineum</i>
• Authors of publication: Rivera, Patricio; Manríquez, Victor; Wittke, Oscar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 816 - 818
• a: 7.269 ± 0.001 Å
• b: 8.03 ± 0.002 Å
• c: 11.055 ± 0.002 Å
• α: 90°
• β: 103.76 ± 0.03°
• γ: 90°
• Cell volume: 626.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.0713
• Goodness-of-fit parameter for all reflections: 1.09
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No