Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4069445
Preview
| Coordinates | 4069445.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C30 H35 N3 |
|---|---|
| Calculated formula | C30 H35 N3 |
| SMILES | n1(c(c(c(NC(C)(C)C)c1NC(C)(C)C)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | One-Step Route to 2,3-Diaminopyrroles Using a Titanium-Catalyzed Four-Component Coupling |
| Authors of publication | Barnea, Eyal; Majumder, Supriyo; Staples, Richard J.; Odom, Aaron L. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 13 |
| Pages of publication | 3876 |
| a | 43.9019 ± 0.0016 Å |
| b | 6.2639 ± 0.0002 Å |
| c | 20.9792 ± 0.0007 Å |
| α | 90° |
| β | 117.753 ± 0.002° |
| γ | 90° |
| Cell volume | 5105.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.2298 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069445.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4069445.cif |
| 178583 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/94. |
4069445.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069445.cif |
| 40294 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069442, 4069443, 4069444, 4069445, 4069446, 4069447, 4069448 via cif-deposit CGI script. |
4069445.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.