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Information card for entry 2236597
Preview
| Coordinates | 2236597.cif |
|---|---|
| Structure factors | 2236597.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,5,7,8',11-Pentamethoxy-13<i>H</i>-spiro[dibenzo[<i>a</i>,<i>g</i>]fluorene- 13,1'(4'<i>H</i>)-naphthalen]-4'-one toluene monosolvate |
|---|---|
| Formula | C42 H36 O6 |
| Calculated formula | C42 H36 O6 |
| SMILES | O(c1cc2c(c3c1cccc3OC)C1(c3c2c2c(c(OC)c3)cccc2OC)C=CC(=O)c2cccc(OC)c12)C.c1(ccccc1)C |
| Title of publication | 1,5,7,8',11-Pentamethoxy-13<i>H</i>-spiro[dibenzo[<i>a</i>,<i>g</i>]fluorene-13,1'(4'<i>H</i>)-naphthalen]-4'-one toluene monosolvate |
| Authors of publication | Takeuchi, Ryo; Nagasawa, Atsushi; Okamoto, Akiko; Yonezawa, Noriyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2919 |
| a | 12.4106 ± 0.0006 Å |
| b | 12.4974 ± 0.0007 Å |
| c | 21.4941 ± 0.0011 Å |
| α | 90° |
| β | 97.319 ± 0.003° |
| γ | 90° |
| Cell volume | 3306.6 ± 0.3 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 | 0.0731 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| 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. |
2236597.cif 2236597.hkl |
| 181287 | 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 2/23/65. |
2236597.cif 2236597.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. |
2236597.cif 2236597.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236597.cif 2236597.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. | 2236597.cif 2236597.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236597.cif 2236597.hkl |
| 70177 | 2012-12-21 | cif/ Adding structures of 2236597 via cif-deposit CGI script. |
2236597.cif |
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Users of the data should acknowledge the original authors of the
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