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Information card for entry 1503724
Preview
| Coordinates | 1503724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H32 N2 O8 |
|---|---|
| Calculated formula | C30 H32 N2 O8 |
| SMILES | O(C(=O)c1c(c2cc(OC)cc(OC)c2)c[nH]c1c1[nH]cc(c1C(=O)OCC)c1cc(OC)cc(OC)c1)CC |
| Title of publication | One-pot synthesis of substituted 2,2'-bipyrroles. A straightforward route to aryl porphycenes. |
| Authors of publication | Sánchez-García, David; Borrell, José I; Nonell, Santi |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 77 - 79 |
| a | 8.357 ± 0.0007 Å |
| b | 8.9262 ± 0.0008 Å |
| c | 9.6862 ± 0.0008 Å |
| α | 104.725 ± 0.004° |
| β | 105.038 ± 0.004° |
| γ | 91.747 ± 0.004° |
| Cell volume | 671.28 ± 0.1 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.086 |
| Residual factor for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections | 0.1357 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1673 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
1503724.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. |
1503724.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503724.cif |
| 39023 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503724 via cif-deposit CGI script. |
1503724.cif |
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Users of the data should acknowledge the original authors of the
structural data.