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Information card for entry 2232842
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| Coordinates | 2232842.cif |
|---|---|
| Structure factors | 2232842.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Hydroxyphenyl)-7-methoxychroman-4-one monohydrate |
|---|---|
| Formula | C16 H16 O5 |
| Calculated formula | C16 H16 O5 |
| SMILES | C1C(C(=O)c2ccc(cc2O1)OC)c1ccc(cc1)O.O |
| Title of publication | 3-(4-Hydroxyphenyl)-7-methoxychroman-4-one monohydrate |
| Authors of publication | Xiao, Zhu-Ping; Peng, Zhu-Yun; Luo, Qun; Wu, Ying; Yang, Ye-Ling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3212 |
| a | 9.73 ± 0.003 Å |
| b | 17.977 ± 0.005 Å |
| c | 8.57 ± 0.002 Å |
| α | 90° |
| β | 106.194 ± 0.002° |
| γ | 90° |
| Cell volume | 1439.6 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181250 (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 2/23/28. |
2232842.cif 2232842.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. |
2232842.cif 2232842.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232842.cif 2232842.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. | 2232842.cif 2232842.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232842.cif 2232842.hkl |
| 31723 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232842 via cif-deposit CGI script. |
2232842.cif |
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Users of the data should acknowledge the original authors of the
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