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Information card for entry 8000126
Preview
| Coordinates | 8000126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 O4 |
|---|---|
| Calculated formula | C15 H16 O4 |
| SMILES | O(C1=CC=COC(c2c1c(OC)ccc2)C)C(=O)C |
| Title of publication | Peri-selectivity in Thermolysis of Acyloxybenzocyclobutenes Possessing α,β-Unsaturated Carbonyl Group: Synthesis of 2-Benzoxocin Derivatives |
| Authors of publication | Hamura, Toshiyuki; Kawano, Nobuyuki; Matsumoto, Takashi; Suzuki, Keisuke |
| Journal of publication | Chemistry Letters |
| Year of publication | 2006 |
| Journal volume | 35 |
| Journal issue | 7 |
| Pages of publication | 730 |
| a | 7.1817 ± 0.0015 Å |
| b | 7.7763 ± 0.0014 Å |
| c | 12.0743 ± 0.0015 Å |
| α | 106.954 ± 0.005° |
| β | 95.431 ± 0.007° |
| γ | 96.397 ± 0.011° |
| Cell volume | 635.23 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0578 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000126.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000126.cif |
| 176728 | 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 8. |
8000126.cif |
| 94274 | 2014-01-22 | cif/ Adding structures of 8000126 via cif-deposit CGI script. |
8000126.cif |
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Users of the data should acknowledge the original authors of the
structural data.