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Information card for entry 2018054
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| Coordinates | 2018054.cif |
|---|---|
| Structure factors | 2018054.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | racemic guest-free Dianin's compound |
|---|---|
| Chemical name | 4-(4-hydroxyphenyl)-2,2,4-trimethylchroman |
| Formula | C18 H20 O2 |
| Calculated formula | C18 H20 O2 |
| SMILES | O1C(CC(c2ccccc12)(c1ccc(O)cc1)C)(C)C |
| Title of publication | (<i>R</i>)-4-(4-Aminophenyl)-2,2,4-trimethylchroman and (<i>S</i>)-4-(4-aminophenyl)-2,2,4-trimethylthiachroman |
| Authors of publication | Frampton, Christopher S.; MacNicol, David D.; Wilson, Derek R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o188 - o191 |
| a | 26.7321 ± 0.0005 Å |
| b | 26.7321 ± 0.0005 Å |
| c | 10.87 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6727.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288599 (current) | 2024-01-02 | Updated space group information in entry 2018054. |
2018054.cif 2018054.hkl |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018054.cif 2018054.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018054.cif 2018054.hkl |
| 180849 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018054.cif 2018054.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018054.cif 2018054.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018054.cif 2018054.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. | 2018054.cif 2018054.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018054.cif 2018054.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018054.cif 2018054.hkl |
| 19959 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018054, 2018055, 2018056 via cif-deposit CGI script. |
2018054.cif |
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