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Information card for entry 7232700
Preview
| Coordinates | 7232700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 O2 |
|---|---|
| Calculated formula | C12 H12 O2 |
| Title of publication | Synthesis of functionalized 3-isochromanones via metal-free intramolecular alkoxylation-initiated cascade cyclization |
| Authors of publication | Zhang, Ying-Qi; Zhu, Xin-Qi; Xu, Yin; Bu, Hao-Zhen; Wang, Jia-Le; Zhai, Tong-Yi; Zhou, Jin-Mei; Ye, Long-Wu |
| Journal of publication | Green Chemistry |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 11 |
| Pages of publication | 3023 |
| a | 6.7747 ± 0.0003 Å |
| b | 6.9936 ± 0.0002 Å |
| c | 10.2745 ± 0.0004 Å |
| α | 90° |
| β | 99.508 ± 0.004° |
| γ | 90° |
| Cell volume | 480.11 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232700.cif |
| 224634 | 2019-11-08 | cif/ Updating files of 7232700 Original log message: Adding full bibliography for 7232700.cif. |
7232700.cif |
| 214891 | 2019-05-02 | cif/ Adding structures of 7232700 via cif-deposit CGI script. |
7232700.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.