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Information card for entry 2234239
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| Coordinates | 2234239.cif |
|---|---|
| Structure factors | 2234239.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Methyl-1-(4-methylphenylsulfonyl)naphtho[2,1-<i>b</i>]furan |
|---|---|
| Formula | C20 H16 O3 S |
| Calculated formula | C20 H16 O3 S |
| SMILES | S(=O)(=O)(c1c2c3ccccc3ccc2oc1C)c1ccc(cc1)C |
| Title of publication | 2-Methyl-1-(4-methylphenylsulfonyl)naphtho[2,1-<i>b</i>]furan |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1193 |
| a | 8.6628 ± 0.0002 Å |
| b | 6.3669 ± 0.0001 Å |
| c | 28.9119 ± 0.0006 Å |
| α | 90° |
| β | 96.795 ± 0.001° |
| γ | 90° |
| Cell volume | 1583.44 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 all reflections | 0.0478 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234239.cif 2234239.hkl |
| 181264 | 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 2/23/42. |
2234239.cif 2234239.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. |
2234239.cif 2234239.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234239.cif 2234239.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. | 2234239.cif 2234239.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234239.cif 2234239.hkl |
| 55505 | 2012-05-05 | cif/ Adding structures of 2234239 via cif-deposit CGI script. |
2234239.cif |
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Users of the data should acknowledge the original authors of the
structural data.