Information card for entry 4029008

Structure parameters

• Chemical name: (2S,6S)-2,6-Dichloroheptane-1,7-diol
• Formula: C7 H14 Cl2 O2
• Calculated formula: C7 H14 Cl2 O2
• SMILES: C([C@H](CCC[C@@H](CO)Cl)Cl)O
• Title of publication: A Formal, One-Pot β-Chlorination of Primary Alcohols and Its Utilization in the Transformation of Terpene Feedstock and the Synthesis of a C2-Symmetrical Terminal Bis-Epoxide.
• Authors of publication: Swatschek, Jörg; Grothues, Lydia; Bauer, Jonathan O.; Strohmann, Carsten; Christmann, Mathias
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 976
• a: 5.0136 ± 0.0008 Å
• b: 5.3946 ± 0.0006 Å
• c: 9.3077 ± 0.0013 Å
• α: 84.817 ± 0.01°
• β: 82.484 ± 0.012°
• γ: 80.657 ± 0.011°
• Cell volume: 245.65 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No