Information card for entry 1508299

Structure parameters

• Formula: C15 H15 Cl O
• Calculated formula: C15 H15 Cl O
• SMILES: ClCCC(O)(c1ccccc1)c1ccccc1
• Title of publication: Chlorination of aliphatic primary alcohols via triphosgene-triethylamine activation.
• Authors of publication: Ayala, Caitlan E.; Villalpando, Andres; Nguyen, Alex L.; McCandless, Gregory T.; Kartika, Rendy
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3676 - 3679
• a: 8.6724 ± 0.0012 Å
• b: 12.418 ± 0.002 Å
• c: 11.9146 ± 0.0016 Å
• α: 90°
• β: 103.379 ± 0.005°
• γ: 90°
• Cell volume: 1248.3 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No