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Information card for entry 2227391
Preview
| Coordinates | 2227391.cif |
|---|---|
| Structure factors | 2227391.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2-Hydroxy-7-methoxynaphthalen-1-yl)(4-methylphenyl)methanone |
|---|---|
| Formula | C19 H16 O3 |
| Calculated formula | C19 H16 O3 |
| SMILES | Oc1c(c2c(cc1)ccc(OC)c2)C(=O)c1ccc(cc1)C |
| Title of publication | (2-Hydroxy-7-methoxynaphthalen-1-yl)(4-methylphenyl)methanone |
| Authors of publication | Nagasawa, Atsushi; Mitsui, Ryosuke; Okamoto, Akiko; Yonezawa, Noriyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2820 - o2821 |
| a | 11.1599 ± 0.0002 Å |
| b | 6.05387 ± 0.00011 Å |
| c | 22.0153 ± 0.0004 Å |
| α | 90° |
| β | 90.317 ± 0.001° |
| γ | 90° |
| Cell volume | 1487.34 ± 0.05 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227391.cif 2227391.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227391.cif 2227391.hkl |
| 181194 | 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. |
2227391.cif 2227391.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. |
2227391.cif 2227391.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227391.cif 2227391.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. | 2227391.cif 2227391.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227391.cif 2227391.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227391.cif 2227391.hkl |
| 4428 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227391 via cif-deposit CGI script. |
2227391.cif |
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Users of the data should acknowledge the original authors of the
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