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Information card for entry 7156153
Preview
| Coordinates | 7156153.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Dimethyl 2-(5-chloro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxylate |
|---|---|
| Formula | C13 H13 Cl O5 |
| Calculated formula | C13 H13 Cl O5 |
| Title of publication | Donor-acceptor cyclopropanes as ortho-quinone methide equivalents in formal (4 + 2)-cycloaddition to alkenes. |
| Authors of publication | Ivanov, Konstantin L.; Bezzubov, Stanislav I.; Melnikov, Mikhail Ya; Budynina, Ekaterina M. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 3897 - 3909 |
| a | 9.594 ± 0.002 Å |
| b | 8.102 ± 0.002 Å |
| c | 17.944 ± 0.006 Å |
| α | 90° |
| β | 104.5 ± 0.02° |
| γ | 90° |
| Cell volume | 1350.4 ± 0.6 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0878 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156153.cif |
| 230834 | 2019-11-17 | cif/ Updating files of 7156149, 7156150, 7156151, 7156152, 7156153, 7156154 Original log message: Adding full bibliography for 7156149--7156154.cif. |
7156153.cif |
| 206942 | 2018-03-14 | cif/ Adding structures of 7156149, 7156150, 7156151, 7156152, 7156153, 7156154 via cif-deposit CGI script. |
7156153.cif |
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Users of the data should acknowledge the original authors of the
structural data.