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Information card for entry 2235911
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| Coordinates | 2235911.cif |
|---|---|
| Structure factors | 2235911.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2,7-Dimethoxy-1-(2-naphthoyl)naphthalene |
|---|---|
| Formula | C23 H18 O3 |
| Calculated formula | C23 H18 O3 |
| SMILES | O=C(c1c(OC)ccc2ccc(OC)cc12)c1cc2ccccc2cc1 |
| Title of publication | 2,7-Dimethoxy-1-(2-naphthoyl)naphthalene |
| Authors of publication | Tsumuki, Takehiro; Isogai, Atsumi; Nagasawa, Atsushi; Okamoto, Akiko; Yonezawa, Noriyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2595 |
| a | 11.2483 ± 0.0003 Å |
| b | 12.2309 ± 0.0003 Å |
| c | 12.7494 ± 0.0003 Å |
| α | 90° |
| β | 91.936 ± 0.001° |
| γ | 90° |
| Cell volume | 1753.02 ± 0.08 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235911.cif 2235911.hkl |
| 201979 | 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. |
2235911.cif 2235911.hkl |
| 181281 | 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 2/23/59. |
2235911.cif 2235911.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. |
2235911.cif 2235911.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235911.cif 2235911.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. | 2235911.cif 2235911.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235911.cif 2235911.hkl |
| 65992 | 2012-09-06 | cif/ Adding structures of 2235911 via cif-deposit CGI script. |
2235911.cif |
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Users of the data should acknowledge the original authors of the
structural data.