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Information card for entry 4117101
Preview
| Coordinates | 4117101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4117101.cif |
| 178942 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/71. |
4117101.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4117101.cif |
| 73810 | 2013-02-21 | cif/ Adding structures of 4117101 via cif-deposit CGI script. |
4117101.cif |
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Users of the data should acknowledge the original authors of the
structural data.