Information card for entry 4034348

Structure parameters

• Formula: C24 H21 N O
• Calculated formula: C24 H21 N O
• SMILES: O1[C@H](N(CC#Cc2ccccc2)[C@@H](c2ccccc2)C1)c1ccccc1.O1[C@@H](N(CC#Cc2ccccc2)[C@H](c2ccccc2)C1)c1ccccc1
• Title of publication: Chemo- and Diastereoselective Synthesis of N-Propargyl Oxazolidines through a Copper-Catalyzed Domino A³ Reaction.
• Authors of publication: Zhang, Yazhen; Huang, Liliang; Li, Xiaoyang; Wang, Le; Feng, Huangdi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5046 - 5055
• a: 9.5434 ± 0.0015 Å
• b: 10.2429 ± 0.0015 Å
• c: 10.6535 ± 0.0015 Å
• α: 71.312 ± 0.004°
• β: 76.32 ± 0.004°
• γ: 87.19 ± 0.004°
• Cell volume: 958.1 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1697
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No