Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502637
Preview
| Coordinates | 1502637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H29 N O5 |
|---|---|
| Calculated formula | C31 H29 N O5 |
| SMILES | N(c1ccc2c3OC4(CC(c3c(=O)oc2c1)(C)C)C=C(Oc1c4ccc(OC)c1)c1ccccc1)(C)C |
| Title of publication | Syntheses of Quaternary Carbon-Containing Oxazatricycle and Spiropyran Libraries via Multicomponent Reactions and Their Molecular Switching Properties |
| Authors of publication | Lin, Chi-Hui; Chen, Jhih-Rong; Yang, Ding-Yah |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 119 |
| a | 9.6289 ± 0.0018 Å |
| b | 12.161 ± 0.002 Å |
| c | 13.927 ± 0.003 Å |
| α | 75.761 ± 0.004° |
| β | 89.878 ± 0.004° |
| γ | 70.641 ± 0.004° |
| Cell volume | 1485.7 ± 0.5 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1196 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.228 |
| Weighted residual factors for all reflections included in the refinement | 0.2627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
1502637.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. |
1502637.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502637.cif |
| 35930 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502637 via cif-deposit CGI script. |
1502637.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.