Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504573
Preview
| Coordinates | 1504573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H67 O8.5 |
|---|---|
| Calculated formula | C50 H67 O8.5 |
| SMILES | O[C@]1(OC)[C@H]2O[C@]32C(=O)[C@]2(O[C@@H]12)Cc1c(OCCC)c(cc(c1)C(C)(C)C)Cc1c(OCCC)c(cc(c1)C(C)(C)C)Cc1c(OCCC)c(cc(c1)C(C)(C)C)C3.O |
| Title of publication | Oxyfunctionalization of calixarene quinone rings |
| Authors of publication | Troisi, Francesco; Citro, Lucia; Gaeta, Carmine; Gavuzzo, Enrico; Neri, Placido |
| Journal of publication | Organic Letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 1393 - 1396 |
| a | 12.599 ± 0.001 Å |
| b | 19.118 ± 0.002 Å |
| c | 22.607 ± 0.002 Å |
| α | 64.92 ± 0.01° |
| β | 83.72 ± 0.01° |
| γ | 83.75 ± 0.01° |
| Cell volume | 4890.5 ± 0.9 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections | 0.089 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Goodness-of-fit parameter for all reflections | 0.636 |
| Goodness-of-fit parameter for significantly intense reflections | 0.636 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218604 (current) | 2019-09-20 | cif/1/ Updated bibliographic information in entries 1504573-1504574, 1513320, 1516494. |
1504573.cif |
| 190408 | 2017-01-11 | cif/1/50/45/ (antanas@echidna.ibt.lt) Changing the _atom_type_symbol and _atom_site_type_symbol data item values to match each other in entry 1504573. |
1504573.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504573.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1504573.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504573.cif |
| 86269 | 2013-05-17 | smi/1 Adding SMILES in subdir 1 with checked/fixed bracketed oxygens ([O]) |
1504573.cif |
| 42186 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504573 via cif-deposit CGI script. |
1504573.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.