Information card for entry 4128454

Structure parameters

• Formula: C21 H29 Cl3 O4
• Calculated formula: C21 H29 Cl3 O4
• SMILES: Cl[C@@H]1C(OC2=C(C1)C(=O)[C@@H](Cl)[C@H]1O[C@]3(CC[C@H](Cl)C([C@@H]3C[C@@]21O)(C)C)C)(C)C.Cl[C@H]1C(OC2=C(C1)C(=O)[C@H](Cl)[C@@H]1O[C@@]3(CC[C@@H](Cl)C([C@H]3C[C@]21O)(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: 7.2805 ± 0.0002 Å
• b: 11.3131 ± 0.0003 Å
• c: 13.8979 ± 0.0004 Å
• α: 78.564 ± 0.001°
• β: 78.616 ± 0.001°
• γ: 85.234 ± 0.001°
• Cell volume: 1098.75 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No