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Information card for entry 8101996
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| Coordinates | 8101996.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 8-bromo-6-chloro-1',3',3'-trimethylspiro[2H-1-benzopyran-2,2'-indoline] |
|---|---|
| Formula | C19 H17 Br Cl N O |
| Calculated formula | C19 H17 Br Cl N O |
| SMILES | Brc1cc(Cl)cc2C=C[C@@]3(Oc12)N(c1ccccc1C3(C)C)C |
| Title of publication | Crystal structure of 8-bromo-6-chloro-1',3',3'-trimethylspiro[2H-1- benzopyran-2,2'-indoline], C~19~H~17~BrClNO |
| Authors of publication | Wang, A.-Q.; Wu, Y.; Guo, H. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 321 - 322 |
| a | 8.1499 ± 0.0008 Å |
| b | 8.1499 ± 0.0008 Å |
| c | 26.863 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1784.3 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.1479 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.151 |
| Weighted residual factors for all reflections included in the refinement | 0.2019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101996.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101996.cif |
| 176466 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101996.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
8101996.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101996.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101996.cif |
| 12735 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101996 via cif-deposit CGI script. |
8101996.cif |
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Users of the data should acknowledge the original authors of the
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