Information card for entry 1514140

Structure parameters

• Formula: C18 H15 Cl O4
• Calculated formula: C18 H15 Cl O4
• SMILES: O=C1C=C[C@@](O1)(C)C1=CC(=O)[C@](C1=O)(C)Cc1ccc(cc1)Cl
• Title of publication: Remarkable influence of secondary catalyst site on enantioselective desymmetrization of cyclopentenedione
• Authors of publication: Manna, Madhu Sudan; Mukherjee, Santanu
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1627
• a: 6.465 ± 0.005 Å
• b: 16.927 ± 0.005 Å
• c: 29.143 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3189 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No