Information card for entry 4128457

Structure parameters

• Formula: C21 H29 Cl3 O4
• Calculated formula: C21 H29 Cl3 O4
• SMILES: CC1(C)[C@@H](CC[C@]2(C)[C@@H]1C[C@]1([C@H]([C@H](C(=O)C3=C1OC(C)(C)[C@H](C3)Cl)Cl)O2)O)Cl.CC1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@@]1([C@@H]([C@@H](C(=O)C3=C1OC(C)(C)[C@@H](C3)Cl)Cl)O2)O)Cl
• 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: 7.2288 ± 0.0001 Å
• b: 10.311 ± 0.0002 Å
• c: 15.9253 ± 0.0003 Å
• α: 75.328 ± 0.001°
• β: 87.251 ± 0.001°
• γ: 72.819 ± 0.001°
• Cell volume: 1096.6 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No