Information card for entry 4037465

Structure parameters

• Common name: PH-5-110+98-A
• Formula: C20 H25 N O5
• Calculated formula: C20 H25 N O5
• SMILES: O=C(OC(C)(C)C)N([C@H]([C@H](O)C(=O)c1occc1)C)Cc1ccccc1
• Title of publication: Substrate-Controlled Diastereoselectivity Reversal in NHC-Catalyzed Cross-Benzoin Reactions Using N-Boc-N-Bn-Protected α-Amino Aldehydes.
• Authors of publication: Haghshenas, Pouyan; Quail, J. Wilson; Gravel, Michel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12075 - 12083
• a: 10.1471 ± 0.0004 Å
• b: 10.2402 ± 0.0004 Å
• c: 18.237 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1894.98 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0308
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No