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Information card for entry 7153801
Preview
| Coordinates | 7153801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 N O3 |
|---|---|
| Calculated formula | C21 H21 N O3 |
| SMILES | c1cccc2c1O[C@H](C1=C([C@@H](C(=O)OC)N([C@H]21)C)c1ccccc1)C.c1cccc2c1O[C@@H](C1=C([C@H](C(=O)OC)N([C@@H]21)C)c1ccccc1)C |
| Title of publication | Utilization of whole cell mediated deracemization in a chemoenzymatic synthesis of enantiomerically enriched polycyclic chromeno[4,3-b] pyrrolidines. |
| Authors of publication | Saravanan, Thangavelu; Jana, Sushital; Chadha, Anju |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 26 |
| Pages of publication | 4682 - 4690 |
| a | 10.7869 ± 0.0004 Å |
| b | 21.5015 ± 0.0008 Å |
| c | 8.1152 ± 0.0005 Å |
| α | 90° |
| β | 110.098 ± 0.001° |
| γ | 90° |
| Cell volume | 1767.58 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153801.cif |
| 180324 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38. |
7153801.cif |
| 119501 | 2014-07-07 | cif/ Updating files of 7153801, 7153802 Original log message: Adding full bibliography for 7153801--7153802.cif. |
7153801.cif |
| 112676 | 2014-05-03 | cif/ Adding structures of 7153801, 7153802 via cif-deposit CGI script. |
7153801.cif |
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Users of the data should acknowledge the original authors of the
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