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Information card for entry 1516495
Preview
| Coordinates | 1516495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-9-chloro-16,16-dimethyl-5,8,8a,15,15a,16-hexahydrobenzo [5',6']pyrrolizino [2',1':5,6]pyrido[2,3-c]carbazole |
|---|---|
| Formula | C26 H22 Cl N3 |
| Calculated formula | C26 H22 Cl N3 |
| SMILES | Clc1c2c(n3c1[C@H]1Nc4ccc5[nH]c6ccccc6c5c4C(C)(C)[C@H]1C3)cccc2.Clc1c2c(n3c1[C@@H]1Nc4ccc5[nH]c6ccccc6c5c4C(C)(C)[C@@H]1C3)cccc2 |
| 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 | 10.84 ± 0.002 Å |
| b | 14.299 ± 0.003 Å |
| c | 15.854 ± 0.003 Å |
| α | 67.11 ± 0.03° |
| β | 75.27 ± 0.03° |
| γ | 85.97 ± 0.03° |
| Cell volume | 2188.3 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1674 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 1504647 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218677 (current) | 2019-09-22 | cif/1/ Marked entry 1516495 as a duplicate of entry 1504647. |
1516495.cif |
| 218676 | 2019-09-22 | cif/1/ Updated bibliography in entries 1504646-1504655, 1516495. |
1516495.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. |
1516495.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
1516495.cif |
| 115519 | 2014-06-04 | cif/ Adding structures of 1516495 via cif-deposit CGI script. |
1516495.cif |
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