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Information card for entry 1507754
Preview
| Coordinates | 1507754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 7-ethynylcoumarin |
|---|---|
| Formula | C18 H12 O2 |
| Calculated formula | C18 H12 O2 |
| SMILES | o1c2c(c(c3ccccc3)c(c1=O)C)ccc(c2)C#C |
| Title of publication | 7-Ethynylcoumarins: Selective Inhibitors of Human Cytochrome P450s 1A1 and 1A2. |
| Authors of publication | Liu, Jiawang; Nguyen, Thong T.; Dupart, Patrick S.; Sridhar, Jayalakshmi; Zhang, Xiaoyi; Zhu, Naijue; Stevens, Cheryl L Klein; Foroozesh, Maryam |
| Journal of publication | Chemical research in toxicology |
| Year of publication | 2012 |
| Journal volume | 25 |
| Journal issue | 5 |
| Pages of publication | 1047 - 1057 |
| a | 9.8113 ± 0.001 Å |
| b | 10.3682 ± 0.0012 Å |
| c | 14.2027 ± 0.0018 Å |
| α | 90° |
| β | 104.05 ± 0.004° |
| γ | 90° |
| Cell volume | 1401.6 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
1507754.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507754.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. |
1507754.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507754.cif |
| 59898 | 2012-06-14 | cif/ Adding structures of 1507754 via cif-deposit CGI script. |
1507754.cif |
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Users of the data should acknowledge the original authors of the
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