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Information card for entry 1506525
Preview
| Coordinates | 1506525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H52 N4 O4 |
|---|---|
| Calculated formula | C38 H52 N4 O4 |
| SMILES | O=C(OCC)c1[nH]c(c(c1CC)CC)c1nc(c(c1CC)CC)=c1nc(c2[nH]c(c(c2CC)CC)C(=O)OCC)c(c1CC)CC |
| Title of publication | Facile syntheses of quater-, penta-, and sexipyrroles. |
| Authors of publication | Sessler, Jonathan L.; Aguilar, Apolonio; Sanchez-Garcia, David; Seidel, Daniel; Köhler, Thomas; Arp, Forrest; Lynch, Vincent M. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 1887 - 1890 |
| a | 7.8283 ± 0.00001 Å |
| b | 10.626 ± 0.0002 Å |
| c | 11.105 ± 0.0002 Å |
| α | 89.465 ± 0.001° |
| β | 75.808 ± 0.001° |
| γ | 72.908 ± 0.001° |
| Cell volume | 854.04 ± 0.02 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0623 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1506525.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. |
1506525.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506525.cif |
| 50382 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506525, 1506526 via cif-deposit CGI script. |
1506525.cif |
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Users of the data should acknowledge the original authors of the
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