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Information card for entry 4506577
Preview
| Coordinates | 4506577.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H24 O3 |
|---|---|
| Calculated formula | C19 H24 O3 |
| SMILES | COc1ccc2c(c1O)OC1(C3=C2CCCC3)CCCCC1 |
| Title of publication | Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols. |
| Authors of publication | Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 478 - 483 |
| a | 6.1622 ± 0.0006 Å |
| b | 8.8128 ± 0.0009 Å |
| c | 29.313 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1591.9 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506577.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. |
4506577.cif |
| 179601 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65. |
4506577.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506577.cif |
| 66231 | 2012-09-09 | cif/ Adding structures of 4506577 via cif-deposit CGI script. |
4506577.cif |
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Users of the data should acknowledge the original authors of the
structural data.