Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502008
Preview
| Coordinates | 1502008.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H19 N5 O3 S |
|---|---|
| Calculated formula | C15 H19 N5 O3 S |
| SMILES | S(=O)(=O)(N(C)C)n1cnc(c1)C1=CCN(C(=O)c2c1ccn2C)C |
| Title of publication | Diversity-oriented approach to pyrrole-imidazole alkaloid frameworks. |
| Authors of publication | Bhandari, Manojkumar R.; Yousufuddin, Muhammed; Lovely, Carl J. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 1382 - 1385 |
| a | 11.967 ± 0.0013 Å |
| b | 12.7826 ± 0.0014 Å |
| c | 10.6078 ± 0.0011 Å |
| α | 90° |
| β | 91.783 ± 0.001° |
| γ | 90° |
| Cell volume | 1621.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1351 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
1502008.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. |
1502008.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502008.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502008.cif |
| 35338 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502008 via cif-deposit CGI script. |
1502008.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.