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Information card for entry 1502636
Preview
| Coordinates | 1502636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H21 N O3 |
|---|---|
| Calculated formula | C23 H21 N O3 |
| SMILES | O1c2c3ccccc3oc(=O)c2[C@@]2(C[C@@]3(N([C@H]1[C@H]2c1c3cccc1)C)C)C.O1c2c3ccccc3oc(=O)c2[C@]2(C[C@]3(N([C@@H]1[C@@H]2c1c3cccc1)C)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 | 9.2085 ± 0.0009 Å |
| b | 9.6607 ± 0.001 Å |
| c | 11.2222 ± 0.0013 Å |
| α | 77.053 ± 0.001° |
| β | 80.455 ± 0.002° |
| γ | 71.635 ± 0.002° |
| Cell volume | 918.49 ± 0.17 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 | 0.0696 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1328 |
| Weighted residual factors for all reflections included in the refinement | 0.1484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
1502636.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. |
1502636.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502636.cif |
| 35929 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502636 via cif-deposit CGI script. |
1502636.cif |
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Users of the data should acknowledge the original authors of the
structural data.