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Information card for entry 4027551
Preview
| Coordinates | 4027551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H25 F2 N O4 |
|---|---|
| Calculated formula | C23 H25 F2 N O4 |
| SMILES | FC1(F)[C@@]2(O)N(C(=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)CC[C@H]1C |
| Title of publication | Asymmetric Synthesis of gem-Difluoromethylenated Dihydroxypyrrolizidines and Indolizidines |
| Authors of publication | Watcharaporn Thaharn; Teerawut Bootwicha; Darunee Soorukram; Chutima Kuhakarn; Samran Prabpai; Palangpon Kongsaeree; Patoomratana Tuchinda; Vichai Reutrakul; Manat Pohmakotr |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 8465 - 8479 |
| a | 11.898 ± 0.002 Å |
| b | 8.131 ± 0.0006 Å |
| c | 12.412 ± 0.002 Å |
| α | 90° |
| β | 114.293 ± 0.004° |
| γ | 90° |
| Cell volume | 1094.4 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.097 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4027551.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. |
4027551.cif |
| 81635 | 2013-04-15 | cif/ Adding structures of 4027551 via cif-deposit CGI script. |
4027551.cif |
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Users of the data should acknowledge the original authors of the
structural data.