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Information card for entry 1502020
Preview
| Coordinates | 1502020.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 Cl N2 O |
|---|---|
| Calculated formula | C17 H17 Cl N2 O |
| SMILES | C(CC)Cn1c2nc(c(c(Cl)c2c2c1cccc2)C=O)C |
| Title of publication | Synthesis of α-carbolines via Pd-catalyzed amidation and Vilsmeier-Haack reaction of 3-acetyl-2-chloroindoles. |
| Authors of publication | Kumar, Arepalli Sateesh; Nagarajan, Rajagopal |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 1398 - 1401 |
| a | 7.19 ± 0.003 Å |
| b | 10.65 ± 0.004 Å |
| c | 10.795 ± 0.003 Å |
| α | 104.17 ± 0.03° |
| β | 103.5 ± 0.03° |
| γ | 96.7 ± 0.03° |
| Cell volume | 766 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1165 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.841 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502020.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1502020.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502020.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502020.cif |
| 35350 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502020 via cif-deposit CGI script. |
1502020.cif |
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Users of the data should acknowledge the original authors of the
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