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Information card for entry 4023110
Preview
| Coordinates | 4023110.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H13 N O5 |
|---|---|
| Calculated formula | C12 H13 N O5 |
| SMILES | O1C(=O)[C@](O)(Cc2c(N(=O)=O)cccc2)C[C@H]1C |
| Title of publication | Asymmetric Organocatalytic Direct Aldol Reactions of Ketones with α-Keto Acids and Their Application to the Synthesis of 2-Hydroxy-γ-butyrolactones |
| Authors of publication | Xiao-Ying Xu; Zhuo Tang; Yan-Zhao Wang; Shi-Wei Luo; Lin-Feng Cun; Liu-Zhu Gong |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 9905 - 9913 |
| a | 5.63 ± 0.003 Å |
| b | 6.028 ± 0.003 Å |
| c | 17.632 ± 0.01 Å |
| α | 90° |
| β | 92.56 ± 0.002° |
| γ | 90° |
| Cell volume | 597.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.52 |
| Diffraction radiation wavelength | 0.71073 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. |
4023110.cif |
| 178410 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/31. |
4023110.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023110.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023110.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023110.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4023110.cif |
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Users of the data should acknowledge the original authors of the
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