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Information card for entry 2227346
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| Coordinates | 2227346.cif |
|---|---|
| Structure factors | 2227346.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Chlorophenyl)-6-methoxychroman-4-one |
|---|---|
| Formula | C16 H13 Cl O3 |
| Calculated formula | C16 H13 Cl O3 |
| SMILES | Clc1ccc(cc1)C1CC(=O)c2cc(ccc2O1)OC |
| Title of publication | 2-(4-Chlorophenyl)-6-methoxychroman-4-one |
| Authors of publication | Jasinski, Jerry P.; Pek, Albert E.; Narayana, B.; Yathirajan, H. S.; Nayak, Prakash S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2546 - o2547 |
| a | 5.0188 ± 0.0003 Å |
| b | 12.0138 ± 0.0007 Å |
| c | 12.3708 ± 0.0007 Å |
| α | 108.035 ± 0.005° |
| β | 98.379 ± 0.004° |
| γ | 91.82 ± 0.005° |
| Cell volume | 699.33 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1434 |
| Weighted residual factors for all reflections included in the refinement | 0.1556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.622 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181194 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/73. |
2227346.cif 2227346.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227346.cif 2227346.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227346.cif 2227346.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. | 2227346.cif 2227346.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227346.cif 2227346.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227346.cif 2227346.hkl |
| 4383 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227346 via cif-deposit CGI script. |
2227346.cif |
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Users of the data should acknowledge the original authors of the
structural data.