Information card for entry 1555329

Structure parameters

• Formula: C17 H13 Cl O2
• Calculated formula: C17 H13 Cl O2
• SMILES: Clc1ccc(cc1)/C=C\1C(=O)c2c(C(O)C1)cccc2
• Title of publication: One-Pot Catalysis Using a Chiral Iridium Complex/Brønsted Base: Catalytic Asymmetric Synthesis of Catalponol.
• Authors of publication: Suzuki, Takeyuki; Ismiyarto, ?; Ishizaka, Yuka; Zhou, Da-Yang; Asano, Kaori; Sasai, Hiroaki
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5176 - 5179
• a: 24.4402 ± 0.0007 Å
• b: 52.631 ± 0.004 Å
• c: 4.31801 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5554.3 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No