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Information card for entry 2235828
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| Coordinates | 2235828.cif |
|---|---|
| Structure factors | 2235828.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | ortho-vanillin |
|---|---|
| Chemical name | 2-Hydroxy-3-methoxybenzaldehyde |
| Formula | C8 H8 O3 |
| Calculated formula | C8 H8 O3 |
| SMILES | O=Cc1c(O)c(OC)ccc1 |
| Title of publication | 2-Hydroxy-3-methoxybenzaldehyde (<i>o</i>-vanillin) revisited |
| Authors of publication | Shin, David; Müller, Peter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2336 - o2337 |
| a | 24.367 ± 0.005 Å |
| b | 24.407 ± 0.003 Å |
| c | 4.7786 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2842 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235828.cif 2235828.hkl |
| 181280 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/58. |
2235828.cif 2235828.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235828.cif 2235828.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235828.cif 2235828.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235828.cif 2235828.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235828.cif 2235828.hkl |
| 65878 | 2012-09-06 | cif/ Adding structures of 2235828 via cif-deposit CGI script. |
2235828.cif |
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Users of the data should acknowledge the original authors of the
structural data.