Information card for entry 1575893

Structure parameters

• Formula: C23 H19 Cl O2
• Calculated formula: C23 H19 Cl O2
• Title of publication: Gram-scale synthesis of (+)-elacestrant streamlined by iridium-catalyzed dynamic kinetic asymmetric hydrogenation of α-substituted tetralones.
• Authors of publication: Zong, Yan; Zou, Xiaomei; Zhang, Shaoke; Chen, Gen-Qiang; Zhang, Xumu
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 20376 - 20381
• a: 8.5255 ± 0.0007 Å
• b: 5.8901 ± 0.0005 Å
• c: 17.9337 ± 0.0014 Å
• α: 90°
• β: 102.863 ± 0.003°
• γ: 90°
• Cell volume: 877.96 ± 0.12 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0324
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No