Information card for entry 7158697

Structure parameters

• Formula: C27 H29 N O4
• Calculated formula: C27 H29 N O4
• SMILES: O=C(OCC)C1(C(=NC(C1)c1c(C)cc(C)cc1C)C#Cc1ccccc1)C(=O)OCC
• Title of publication: A metal-free BF₃·OEt₂ mediated chemoselective protocol for the synthesis of propargylic cyclic imines.
• Authors of publication: Singh, Prasoon Raj; Gopal, Braj; Kumar, Madan; Goswami, Avijit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 24
• Pages of publication: 4933 - 4941
• a: 9.0386 ± 0.0004 Å
• b: 10.9319 ± 0.0005 Å
• c: 13.2664 ± 0.0006 Å
• α: 75.768 ± 0.002°
• β: 71.588 ± 0.002°
• γ: 87.843 ± 0.002°
• Cell volume: 1204.42 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0859
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No