Information card for entry 1503270

Structure parameters

• Formula: C15 H21 Cl O4
• Calculated formula: C15 H21 Cl O4
• SMILES: Cl[C@H](C(=O)OC(C)(C)C)[C@H]([C@@H](Cc1ccccc1)O)O
• Title of publication: α-Chloro-β,γ-ethylenic esters: enantiocontrolled synthesis and substitutions.
• Authors of publication: Genna, Douglas T.; Hencken, Christopher P.; Siegler, Maxime A.; Posner, Gary H.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4694 - 4697
• a: 11.152 ± 0.0007 Å
• b: 20.0693 ± 0.0009 Å
• c: 15.1565 ± 0.0008 Å
• α: 90°
• β: 111.331 ± 0.007°
• γ: 90°
• Cell volume: 3159.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1177
• 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