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Information card for entry 2235611
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| Coordinates | 2235611.cif |
|---|---|
| Structure factors | 2235611.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>E</i>)-3-(6-Methoxynaphthalen-2-yl)-1-[4-(methylsulfanyl)phenyl]prop- 2-en-1-one |
|---|---|
| Formula | C21 H18 O2 S |
| Calculated formula | C21 H18 O2 S |
| SMILES | S(c1ccc(C(=O)/C=C/c2cc3ccc(OC)cc3cc2)cc1)C |
| Title of publication | (2<i>E</i>)-3-(6-Methoxynaphthalen-2-yl)-1-[4-(methylsulfanyl)phenyl]prop-2-en-1-one |
| Authors of publication | Fun, Hoong-Kun; Chia, Tze Shyang; Padaki, Mahesh; Isloor, Arun M.; Ismail, A. F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2277 - o2278 |
| a | 18.6118 ± 0.0014 Å |
| b | 15.051 ± 0.0012 Å |
| c | 5.9227 ± 0.0005 Å |
| α | 90° |
| β | 90.0005 ± 0.0015° |
| γ | 90° |
| Cell volume | 1659.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
2235611.cif 2235611.hkl |
| 181278 | 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 2/23/56. |
2235611.cif 2235611.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. |
2235611.cif 2235611.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235611.cif 2235611.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. | 2235611.cif 2235611.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235611.cif 2235611.hkl |
| 64082 | 2012-08-11 | cif/ Adding structures of 2235611 via cif-deposit CGI script. |
2235611.cif |
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Users of the data should acknowledge the original authors of the
structural data.