Information card for entry 7114765

Structure parameters

• Formula: C21 H22 N2 O4
• Calculated formula: C21 H22 N2 O4
• SMILES: O[C@@]1(c2ccccc2)CCN2[C@@H]1CN(C2=O)C(=O)[C@H](OC)c1ccccc1
• Title of publication: Intermolecular hydrogen binding of a chiral host and a prochiral imidazolidinone: enantioselective Norrish–Yang cyclisation in solution
• Authors of publication: Bach, Thorsten; Aechtner, Tobias; Neumüller, Bernhard
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 607
• a: 8.946 ± 0.001 Å
• b: 12.5 ± 0.001 Å
• c: 16.35 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1828.3 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.037
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No