Information card for entry 7115938

Structure parameters

• Formula: C19 H14 Cl N O3
• Calculated formula: C19 H14 Cl N O3
• SMILES: Clc1c2[C@@]3(OC=CC(=O)C3)C(=O)N(Cc3ccccc3)c2ccc1
• Title of publication: Chiral metal phosphate catalysis: highly asymmetric hetero-Diels-Alder reactions
• Authors of publication: Tao Liang; Guilong Li; Lukasz Wojtas; Jon C. Antilla
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14187
• a: 5.7067 ± 0.0001 Å
• b: 13.4355 ± 0.0002 Å
• c: 20.825 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.7 ± 0.04 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 5
• 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: 0.0293
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No