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Information card for entry 1502565
Preview
| Coordinates | 1502565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H30 Cl N O6 S |
|---|---|
| Calculated formula | C30 H30 Cl N O6 S |
| SMILES | Clc1cc(ccc1)[C@H]1C=C(N(S(=O)(=O)c2ccc(cc2)C)[C@H]2[C@@H]1Cc1cc(OC)c(OC)cc21)C(=O)OCC |
| Title of publication | Organocatalytic sequential hetero-Diels-Alder and Friedel-Crafts reaction: constructions of fused heterocycles with scaffold diversity. |
| Authors of publication | Zhou, Si-Li; Li, Jun-Long; Dong, Lin; Chen, Ying-Chun |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 21 |
| Pages of publication | 5874 - 5877 |
| a | 8.185 ± 0.002 Å |
| b | 9.222 ± 0.002 Å |
| c | 10.247 ± 0.002 Å |
| α | 69.237 ± 0.008° |
| β | 80.106 ± 0.008° |
| γ | 84.347 ± 0.009° |
| Cell volume | 711.9 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502565.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' 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 524 files were changed. |
1502565.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. |
1502565.cif |
| 131843 | 2015-02-13 | cod/ (robertas@burundukas) Changed comma in the number to a decimal point. Affected only values of '_cell_measurement_theta_min' and '_cell_measurement_theta_max'. codsql 'select codid, message from validation \ where message like "%_cell_measurement_theta_m%\"%,%\"%" ' -NB \ | grep -P '"\d*,\d*"' \ | awk '{print $1}' | uniq | codid2file \ | xargs perl -i -pe \ 's/_cell_measurement_theta_m .* \K \b(\d+),(\d+)\b /$1.$2/xi' |
1502565.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502565.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502565.cif |
| 35854 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502565 via cif-deposit CGI script. |
1502565.cif |
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Users of the data should acknowledge the original authors of the
structural data.