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Information card for entry 1504651
Preview
| Coordinates | 1504651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-3-bromo-8-ethyl-13,13-dimethyl-4b,5,8,13,13a,14-hexahydrochromeno [3',4':5,6]pyrido[2,3-c]carbazole |
|---|---|
| Formula | C26 H25 Br N2 O |
| Calculated formula | C26 H25 Br N2 O |
| SMILES | Brc1ccc2OC[C@H]3C(c4c5c6c(n(c5ccc4N[C@H]3c2c1)CC)cccc6)(C)C.Brc1ccc2OC[C@@H]3C(c4c5c6c(n(c5ccc4N[C@@H]3c2c1)CC)cccc6)(C)C |
| Title of publication | An Efficient, one-pot synthesis of isomeric ellipticine derivatives through intramolecular imino-Diels-Alder reaction |
| Authors of publication | Gaddam, Vikram; Nagarajan, Rajagopal |
| Journal of publication | Organic Letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 1975 - 1978 |
| a | 10.2548 ± 0.0007 Å |
| b | 10.9487 ± 0.0008 Å |
| c | 19.5877 ± 0.0014 Å |
| α | 90° |
| β | 103.838 ± 0.001° |
| γ | 90° |
| Cell volume | 2135.4 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218676 (current) | 2019-09-22 | cif/1/ Updated bibliography in entries 1504646-1504655, 1516495. |
1504651.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504651.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504651.cif |
| 42256 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504651 via cif-deposit CGI script. |
1504651.cif |
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