Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237563
Preview
| Coordinates | 2237563.cif |
|---|---|
| Structure factors | 2237563.hkl |
| Original IUCr paper | HTML |
| Chemical name | {2,7-Dimethoxy-8-[4-(propan-2-yloxy)benzoyl]naphthalen-1-yl}[4-(propan-2-yloxy)phenyl]methanone |
|---|---|
| Formula | C32 H32 O6 |
| Calculated formula | C32 H32 O6 |
| SMILES | COc1ccc2c(c1C(=O)c1ccc(cc1)OC(C)C)c(c(cc2)OC)C(=O)c1ccc(cc1)OC(C)C |
| Title of publication | {2,7-Dimethoxy-8-[4-(propan-2-yloxy)benzoyl]naphthalen-1-yl}[4-(propan-2-yloxy)phenyl]methanone |
| Authors of publication | Sasagawa, Kosuke; Takeuchi, Ryo; Kusakabe, Taro; Yonezawa, Noriyuki; Okamoto, Akiko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o444 - o445 |
| a | 10.9988 ± 0.0002 Å |
| b | 25.8702 ± 0.0005 Å |
| c | 19.2062 ± 0.0004 Å |
| α | 90° |
| β | 100.338 ± 0.001° |
| γ | 90° |
| Cell volume | 5376.24 ± 0.18 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181297 (current) | 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 2/23/75. |
2237563.cif 2237563.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. |
2237563.cif 2237563.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237563.cif 2237563.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237563.cif 2237563.hkl |
| 78864 | 2013-04-02 | cif/ Adding structures of 2237563 via cif-deposit CGI script. |
2237563.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.