Information card for entry 4128455

Structure parameters

• Formula: C23 H31 Cl3 O4
• Calculated formula: C23 H31 Cl3 O4
• SMILES: Cl[C@H]1C(Oc2c(C1)c(OC(=O)C)c(Cl)cc2C[C@H]1C([C@@H](Cl)CC[C@@]1(O)C)(C)C)(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: 10.912 ± 0.0005 Å
• b: 9.4971 ± 0.0005 Å
• c: 11.5555 ± 0.0006 Å
• α: 90°
• β: 99.171 ± 0.002°
• γ: 90°
• Cell volume: 1182.22 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0291
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No