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Information card for entry 2230796
Preview
| Coordinates | 2230796.cif |
|---|---|
| Structure factors | 2230796.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3'-(4-Methoxyphenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[1-benzothiophene- 2,5'-isoxazol]-3-one |
|---|---|
| Formula | C23 H17 N O3 S |
| Calculated formula | C23 H17 N O3 S |
| SMILES | S1[C@]2([C@@H](c3ccccc3)C(c3ccc(cc3)OC)=NO2)C(=O)c2c1cccc2.S1[C@@]2([C@H](c3ccccc3)C(c3ccc(cc3)OC)=NO2)C(=O)c2c1cccc2 |
| Title of publication | 3'-(4-Methoxyphenyl)-4'-phenyl-3<i>H</i>,4'<i>H</i>-spiro[1-benzothiophene-2,5'-isoxazol]-3-one |
| Authors of publication | Boughaleb, Adil; Zouihri, Hafid; Gmouh, Said; Kerbal, Abdelali; El yazidi, Mohamed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1850 |
| a | 9.3644 ± 0.0013 Å |
| b | 9.8132 ± 0.0014 Å |
| c | 11.1502 ± 0.0015 Å |
| α | 103.575 ± 0.008° |
| β | 90.36 ± 0.008° |
| γ | 106.089 ± 0.008° |
| Cell volume | 954.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 101 kPa |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181229 (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 2/23/07. |
2230796.cif 2230796.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. |
2230796.cif 2230796.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230796.cif 2230796.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. | 2230796.cif 2230796.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230796.cif 2230796.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230796.cif 2230796.hkl |
| 23114 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230796 via cif-deposit CGI script. |
2230796.cif |
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Users of the data should acknowledge the original authors of the
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