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Information card for entry 8107626
Preview
| Coordinates | 8107626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H25 Br O6 |
|---|---|
| Calculated formula | C23 H25 Br O6 |
| SMILES | BrCCCCCOc1ccc(/C=C/2Oc3c(c(OC)c(OC)c(OC)c3)C2=O)cc1 |
| Title of publication | Crystal structure of (Z)-2-(4-((5-bromopentyl)oxy)benzylidene)-4,5,6-trimethoxybenzofuran-3(2H)-one, C23H25BrO6 |
| Authors of publication | Wang, Hua-Bin; Xu, Lian-Hua; Shi, Ju-Mei; Zhou, Ying; Hao, Yong-Jia |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 5 |
| Pages of publication | 1013 - 1015 |
| a | 7.8451 ± 0.0003 Å |
| b | 7.9428 ± 0.0002 Å |
| c | 17.636 ± 0.0006 Å |
| α | 90.146 ± 0.003° |
| β | 90.433 ± 0.003° |
| γ | 99.307 ± 0.003° |
| Cell volume | 1084.43 ± 0.06 Å3 |
| Cell temperature | 297.37 ± 0.1 K |
| Ambient diffraction temperature | 297.37 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286979 (current) | 2023-10-16 | cif/ Adding structures of 8107626 via cif-deposit CGI script. |
8107626.cif |
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Users of the data should acknowledge the original authors of the
structural data.