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Information card for entry 1504655
Preview
| Coordinates | 1504655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | trans-8-ethyl-3,13,13-trimethyl-2,3,4,4a,5,8,13,13a-octahydro-1H-indolo [3,2-a]acridine |
|---|---|
| Formula | C24 H30 N2 |
| Calculated formula | C24 H30 N2 |
| SMILES | n1(c2ccccc2c2c3C(C)(C)[C@H]4CC[C@H](C)C[C@@H]4Nc3ccc12)CC.n1(c2ccccc2c2c3C(C)(C)[C@@H]4CC[C@@H](C)C[C@H]4Nc3ccc12)CC |
| 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 | 9.456 ± 0.004 Å |
| b | 9.538 ± 0.004 Å |
| c | 21.796 ± 0.008 Å |
| α | 90° |
| β | 94.887 ± 0.006° |
| γ | 90° |
| Cell volume | 1958.7 ± 1.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0995 |
| Residual factor for significantly intense reflections | 0.0878 |
| Weighted residual factors for significantly intense reflections | 0.2138 |
| Weighted residual factors for all reflections included in the refinement | 0.2219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1504655.cif |
| 218676 | 2019-09-22 | cif/1/ Updated bibliography in entries 1504646-1504655, 1516495. |
1504655.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. |
1504655.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504655.cif |
| 42260 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504655 via cif-deposit CGI script. |
1504655.cif |
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