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Information card for entry 1542570
Preview
| Coordinates | 1542570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-7-chloro-1-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a] quinoline-4-carbaldehyde |
|---|---|
| Formula | C13 H10 Cl N O2 |
| Calculated formula | C13 H10 Cl N O2 |
| SMILES | Clc1cc2C=C(C=O)[C@@H]3N(c2cc1)C(=O)CC3 |
| Title of publication | Organocatalytically Generated Donor-Acceptor Cyclopropanes in Domino Reactions. One-Step Enantioselective Synthesis of Pyrrolo[1,2-a]quinolines. |
| Authors of publication | Sanchez-Diez, Eduardo; Vesga, Diana L.; Reyes, Efraim; Uria, Uxue; Carrillo, Luisa; Vicario, Jose L. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 6 |
| Pages of publication | 1270 - 1273 |
| a | 7.02512 ± 0.00015 Å |
| b | 8.17982 ± 0.00017 Å |
| c | 10.0807 ± 0.0002 Å |
| α | 104.135 ± 0.0018° |
| β | 104.019 ± 0.0018° |
| γ | 91.6954 ± 0.0018° |
| Cell volume | 542.58 ± 0.02 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542570.cif |
| 181449 | 2016-04-04 | cif/ Updating files of 1542570 Original log message: Adding full bibliography for 1542570.cif. |
1542570.cif |
| 177022 | 2016-02-27 | cif/ Adding structures of 1542570 via cif-deposit CGI script. |
1542570.cif |
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Users of the data should acknowledge the original authors of the
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