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Information card for entry 2233429
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| Coordinates | 2233429.cif |
|---|---|
| Structure factors | 2233429.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 2,2-bis(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)malonate |
|---|---|
| Formula | C37 H56 O6 |
| Calculated formula | C37 H56 O6 |
| SMILES | CCOC(=O)C(C(=O)OCC)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C |
| Title of publication | Diethyl 2,2-bis(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)malonate |
| Authors of publication | Zeng, Tao; Hou, Yu-Ping; Ren, Wan-Zhong; Xu, Wen-You |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o448 |
| a | 20.006 ± 0.006 Å |
| b | 13.61 ± 0.004 Å |
| c | 14.252 ± 0.004 Å |
| α | 90° |
| β | 111.344 ± 0.005° |
| γ | 90° |
| Cell volume | 3614.4 ± 1.8 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181256 (current) | 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 2/23/34. |
2233429.cif 2233429.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. |
2233429.cif 2233429.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233429.cif 2233429.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. | 2233429.cif 2233429.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233429.cif 2233429.hkl |
| 38222 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233429 via cif-deposit CGI script. |
2233429.cif |
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Users of the data should acknowledge the original authors of the
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