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Information card for entry 2233156
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| Coordinates | 2233156.cif |
|---|---|
| Structure factors | 2233156.hkl |
| Original IUCr paper | HTML |
| Chemical name | [2-(4-Chlorophenyl)-5-phenyloxolan-3-yl](cyclopentenyl)methanone |
|---|---|
| Formula | C22 H21 Cl O2 |
| Calculated formula | C22 H21 Cl O2 |
| SMILES | Clc1ccc([C@H]2O[C@H](C[C@H]2C(=O)C2=CCCC2)c2ccccc2)cc1.Clc1ccc([C@@H]2O[C@@H](C[C@@H]2C(=O)C2=CCCC2)c2ccccc2)cc1 |
| Title of publication | [2-(4-Chlorophenyl)-5-phenyloxolan-3-yl](cyclopentenyl)methanone |
| Authors of publication | Lee, Jae Kyun; Chavre, Satish N.; Cho, Yong Seo; Lee, Yeonhee; Cha, Joo Hwan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o45 |
| a | 5.7575 ± 0.0006 Å |
| b | 11.3547 ± 0.0012 Å |
| c | 28.554 ± 0.003 Å |
| α | 90° |
| β | 94.442 ± 0.008° |
| γ | 90° |
| Cell volume | 1861.1 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for all reflections included in the refinement | 0.1392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181253 (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 2/23/31. |
2233156.cif 2233156.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. |
2233156.cif 2233156.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233156.cif 2233156.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. | 2233156.cif 2233156.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233156.cif 2233156.hkl |
| 32215 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233156 via cif-deposit CGI script. |
2233156.cif |
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