Information card for entry 1514139

Structure parameters

• Formula: C17 H18 O2
• Calculated formula: C17 H18 O2
• SMILES: c1ccccc1C[C@@]1(C(=O)C(=CC1=O)/C(=C/C)C)C
• 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: 6.569 ± 0.008 Å
• b: 13.286 ± 0.017 Å
• c: 17.05 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1488 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No