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Information card for entry 4026907
Preview
| Coordinates | 4026907.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 12-(4-Chlorobenzoyl)-2-methylbenzo[f]pyrido[1,2-a]indole-6, 11-dione |
|---|---|
| Formula | C24 H14 Cl N O3 |
| Calculated formula | C24 H14 Cl N O3 |
| SMILES | Clc1ccc(C(=O)c2c3n(ccc(c3)C)c3C(=O)c4ccccc4C(=O)c23)cc1 |
| Title of publication | Copper(II)-Catalyzed Synthesis of Benzo[f]pyrido[1,2-a]indole-6,11-dione Derivatives via Naphthoquinone Difunctionalization Reaction |
| Authors of publication | Yun Liu; Jin-Wei Sun |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 1191 - 1197 |
| a | 7.5 ± 0.0015 Å |
| b | 10.077 ± 0.002 Å |
| c | 12.947 ± 0.003 Å |
| α | 73.78 ± 0.03° |
| β | 84.08 ± 0.03° |
| γ | 80.89 ± 0.03° |
| Cell volume | 925.9 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0784 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026907.cif |
| 178448 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69. |
4026907.cif |
| 80965 | 2013-04-11 | cif/ Adding structures of 4026907 via cif-deposit CGI script. |
4026907.cif |
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Users of the data should acknowledge the original authors of the
structural data.