Information card for entry 7151045

Structure parameters

• Formula: C10 H11 Cl O
• Calculated formula: C10 H11 Cl O
• SMILES: ClC[C@@H](O)/C=C/c1ccccc1
• Title of publication: Synthesis of enantiopure chloroalcohols by enzymatic kinetic resolution.
• Authors of publication: Haak, Robert M.; Tarabiono, Chiara; Janssen, Dick B.; Minnaard, Adriaan J.; de Vries, Johannes G.; Feringa, Ben L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 318 - 323
• a: 4.9735 ± 0.0007 Å
• b: 10.531 ± 0.002 Å
• c: 17.521 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 917.7 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No