Information card for entry 4516087

Structure parameters

• Formula: C20 H19 N3 O3
• Calculated formula: C20 H19 N3 O3
• SMILES: O=C1N(c2ccccc2[C@@]21C1=C(OC(=C2C#N)N)CC(C)(CC1=O)C)C
• Title of publication: New Hybrid-type Squaramide-Fused Amino Alcohol Organocatalyst for Enantioselective Domino Michael Addition/Cyclization Reaction of Oxoindolines with Cyclic 1,3-Diketones.
• Authors of publication: Chennapuram, Madhu; Owolabi, Isiaka Alade; Seki, Chigusa; Okuyama, Yuko; Kwon, Eunsang; Uwai, Koji; Tokiwa, Michio; Takeshita, Mitsuhiro; Nakano, Hiroto
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 11718 - 11726
• a: 6.79795 ± 0.00018 Å
• b: 9.9618 ± 0.0003 Å
• c: 12.8161 ± 0.0004 Å
• α: 90°
• β: 98.897 ± 0.007°
• γ: 90°
• Cell volume: 857.46 ± 0.05 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No