Information card for entry 1502029

Structure parameters

• Formula: C13 H13 Cl3 O2
• Calculated formula: C15 H13 Cl3 O2
• SMILES: ClC(Cl)(Cl)[C@](O)(CC(=O)C)c1cc2ccccc2cc1
• Title of publication: N-(heteroarenesulfonyl)prolinamides-catalyzed aldol reaction between acetone and aryl trihalomethyl ketones.
• Authors of publication: Hara, Noriyuki; Tamura, Ryota; Funahashi, Yasuhiro; Nakamura, Shuichi
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1662 - 1665
• a: 8.096 ± 0.004 Å
• b: 6.072 ± 0.003 Å
• c: 14.533 ± 0.007 Å
• α: 90°
• β: 98.522 ± 0.007°
• γ: 90°
• Cell volume: 706.5 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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 significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No