Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504649
Preview
| Coordinates | 1504649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-9-chloro-5-ethyl-11,16,16-trimethyl-5,8,8a,15,15a,16-hexahydrobenzo[5',6'] pyrrolizino[2',1':5,6]pyrido[2,3-c]carbazole |
|---|---|
| Formula | C29 H28 Cl N3 |
| Calculated formula | C29 H28 Cl N3 |
| SMILES | Clc1c2n(c3c1cc(C)cc3)C[C@@H]1[C@H]2Nc2c(C1(C)C)c1c(n(CC)c3ccccc13)cc2.Clc1c2n(c3c1cc(C)cc3)C[C@H]1[C@@H]2Nc2c(C1(C)C)c1c(n(CC)c3ccccc13)cc2 |
| 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 | 21.572 ± 0.012 Å |
| b | 10.274 ± 0.005 Å |
| c | 21.695 ± 0.012 Å |
| α | 90° |
| β | 100.722 ± 0.009° |
| γ | 90° |
| Cell volume | 4724 ± 4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1083 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
1504649.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. |
1504649.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504649.cif |
| 42254 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504649 via cif-deposit CGI script. |
1504649.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.