Information card for entry 4128456

Structure parameters

• Formula: C12 H13 Cl O4
• Calculated formula: C12 H13 Cl O4
• SMILES: ClC1C(OC2=C(C1)C(=O)C(=O)C=C2OC)(C)C
• Title of publication: Enantioselective Synthesis of Azamerone.
• Authors of publication: Landry, Matthew L.; McKenna, Grace M.; Burns, Noah Z.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 7
• Pages of publication: 2867 - 2871
• a: 10.1102 ± 0.0013 Å
• b: 11.1721 ± 0.0013 Å
• c: 11.1221 ± 0.0014 Å
• α: 90°
• β: 115.225 ± 0.003°
• γ: 90°
• Cell volume: 1136.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No