Information card for entry 4117101

Structure parameters

• Chemical name: (±)-2-amino-2'-hydroxy-3'-(methoxycarbonyl)-1,1'-binaphtyl
• Formula: C22 H17 N O3
• Calculated formula: C22 H17 N O3
• SMILES: Oc1c(cc2ccccc2c1c1c(N)ccc2ccccc12)C(=O)OC
• Title of publication: The SN2 Reaction in the Solid State. An Unusual, BAl2 Aminolysis of an Ester Group in Crystalline (\±)-2-Amino-2'-hydroxy-3'-(methoxycarbonyl)- 1,1'-binaphthyl Elucidated by X-ray Diffraction and Isotopic Labeling. New Experimental Evidence for Linearity in SN2 Substitution
• Authors of publication: Martin Smrčina; Štěpán Vyskočil; Vladimír Hanuš; Miroslav Polášek; Vratislav Langer; Benjamin G. M. Chew; David B. Zax; Hugh Verrier; Kevin Harper; Thomas A. Claxton; Pavel Kočovský
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 487 - 488
• a: 11.319 ± 0.002 Å
• b: 8.899 ± 0.001 Å
• c: 34.051 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3429.9 ± 0.8 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.3578
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.2354
• Weighted residual factors for significantly intense reflections: 0.0973
• Goodness-of-fit parameter for all reflections: 0.916
• Goodness-of-fit parameter for significantly intense reflections: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No