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Information card for entry 2240893
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| Coordinates | 2240893.cif |
|---|---|
| Structure factors | 2240893.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Hydroxymethyl-2-methoxyphenol |
|---|---|
| Formula | C8 H10 O3 |
| Calculated formula | C8 H10 O3 |
| SMILES | OCc1cc(c(cc1)OC)O |
| Title of publication | Crystal structure of 5-hydroxymethyl-2-methoxyphenol |
| Authors of publication | Hassan, Mubashir; Ashraf, Zaman; Seo, Sung-Yum; Kim, Daeyoung; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o540 - o541 |
| a | 15.011 ± 0.004 Å |
| b | 6.1354 ± 0.0018 Å |
| c | 16.543 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1523.6 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240893.cif 2240893.hkl |
| 139969 | 2015-07-04 | cif/ hkl/ Adding structures of 2240893 via cif-deposit CGI script. |
2240893.cif 2240893.hkl |
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Users of the data should acknowledge the original authors of the
structural data.