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Information card for entry 7216271
Preview
| Coordinates | 7216271.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4,4-bis(3-methyl-4-hydroxyphenyl)cyclohexanone |
|---|---|
| Chemical name | 4,4-bis(3-methyl-4-hydroxyphenyl)cyclohexanone |
| Formula | C20 H22 O3 |
| Calculated formula | C20 H22 O3 |
| SMILES | O=C1CCC(CC1)(c1ccc(O)c(c1)C)c1cc(c(O)cc1)C |
| Title of publication | Multiple molecules in the crystallographic asymmetric unit. Self host–guest and doubly interpenetrated hydrogen bond networks in a pair of keto-bisphenols |
| Authors of publication | Aitipamula, Srinivasulu; Desiraju, Gautam R.; Jaskólski, Mariusz; Nangia, Ashwini; Thaimattam, Ram |
| Journal of publication | CrystEngComm |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 78 |
| Pages of publication | 447 |
| a | 10.004 ± 0.002 Å |
| b | 15.783 ± 0.003 Å |
| c | 20.253 ± 0.004 Å |
| α | 90° |
| β | 94.79 ± 0.03° |
| γ | 90° |
| Cell volume | 3186.6 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1081 |
| Residual factor for significantly intense reflections | 0.0697 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216271.cif |
| 180493 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62. |
7216271.cif |
| 115345 | 2014-06-03 | cif/ Adding structures of 7216270, 7216271 via cif-deposit CGI script. |
7216271.cif |
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Users of the data should acknowledge the original authors of the
structural data.