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Information card for entry 1503137
Preview
| Coordinates | 1503137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 O4 |
|---|---|
| Calculated formula | C13 H14 O4 |
| SMILES | C1(=O)[C@H]2C[C@@]([C@@H](c3cccc(c23)OC)O)(C)O1.C1(=O)[C@@H]2C[C@]([C@H](c3cccc(c23)OC)O)(C)O1 |
| Title of publication | Synthesis of the isoquinocycline-pyrrolopyrrole substructure. |
| Authors of publication | Cordes, Jens; Harms, Klaus; Koert, Ulrich |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 17 |
| Pages of publication | 3808 - 3811 |
| a | 11.0204 ± 0.0005 Å |
| b | 8.2388 ± 0.0005 Å |
| c | 12.1197 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1100.41 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0247 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.0591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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 |
|---|---|---|---|
| 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. |
1503137.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. |
1503137.cif |
| 171495 | 2015-12-14 | cod/ (antanas@echidna.ibt.lt) Removing publication details from _chemical_name_systematic and _chemical_name_common tag values in multiple entries. |
1503137.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503137.cif |
| 37034 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503137, 1503138, 1503139 via cif-deposit CGI script. |
1503137.cif |
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Users of the data should acknowledge the original authors of the
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