Information card for entry 4032055

Structure parameters

• Formula: C31 H33 Cl N2 O5
• Calculated formula: C31 H33 Cl N2 O5
• SMILES: O=C1N(c2c([C@@]1(c1ccc(cc1)Cl)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)cccc2)C(=O)OC(C)(C)C
• Title of publication: Chiral ammonium betaine-catalyzed asymmetric Mannich-type reaction of oxindoles.
• Authors of publication: Torii, Masahiro; Kato, Kohsuke; Uraguchi, Daisuke; Ooi, Takashi
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 2099 - 2103
• a: 8.9878 ± 0.001 Å
• b: 14.6983 ± 0.0018 Å
• c: 10.8669 ± 0.0013 Å
• α: 90°
• β: 90.983 ± 0.003°
• γ: 90°
• Cell volume: 1435.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No