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Information card for entry 4027340
Preview
| Coordinates | 4027340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H27 N O3 S |
|---|---|
| Calculated formula | C17 H27 N O3 S |
| SMILES | S(=O)(N[C@@H](CCC(=O)OCC)c2ccc(cc2)C)C(C)(C)C |
| Title of publication | A Protocol for an Asymmetric Synthesis of γ-Amino Acids |
| Authors of publication | Leleti Rajender Reddy; Kapa Prasad; Mahavir Prashad |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 6296 - 6301 |
| a | 17.699 ± 0.002 Å |
| b | 17.699 ± 0.002 Å |
| c | 5.8563 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1834.5 ± 0.3 Å3 |
| Cell temperature | 200 ± 0.2 K |
| Ambient diffraction temperature | 200 ± 0.2 K |
| Number of distinct elements | 5 |
| 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.173 |
| Weighted residual factors for all reflections included in the refinement | 0.182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CU-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027340.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4027340.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4027340.cif |
| 81418 | 2013-04-15 | cif/ Adding structures of 4027340 via cif-deposit CGI script. |
4027340.cif |
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Users of the data should acknowledge the original authors of the
structural data.