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Information card for entry 7151818
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Coordinates | 7151818.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C19 H22 O3 |
---|---|
Calculated formula | C19 H22 O3 |
SMILES | O(C(=O)[C@]12CC[C@@]3(C[C@H](CCC1)[C@@H]3C2=O)c1ccccc1)C.O(C(=O)[C@@]12CC[C@]3(C[C@@H](CCC1)[C@H]3C2=O)c1ccccc1)C |
Title of publication | Photochemical [2 + 2] cycloaddition reactions of 6-alkenyl-3-phenylcyclohex-2-en-1-ones: using biradical conformation control to account for exceptions to the "rule of five". |
Authors of publication | Bradley, Stephen A.; Bresnan, Brian J.; Draper, Sylvia M.; Geraghty, Niall W. A.; Jeffares, Mark; McCabe, Thomas; McMurry, T Brian H; O'Brien, John E |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2011 |
Journal volume | 9 |
Journal issue | 8 |
Pages of publication | 2959 - 2968 |
a | 6.6266 ± 0.0007 Å |
b | 10.1023 ± 0.001 Å |
c | 12.3043 ± 0.0011 Å |
α | 90.769 ± 0.008° |
β | 96.613 ± 0.01° |
γ | 103.792 ± 0.008° |
Cell volume | 793.91 ± 0.14 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.0523 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.0919 |
Weighted residual factors for all reflections included in the refinement | 0.1003 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151818.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. |
7151818.cif |
180304 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18. |
7151818.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151818.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151818.cif |
21280 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151817, 7151818, 7151819 via cif-deposit CGI script. |
7151818.cif |
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Users of the data should acknowledge the original authors of the
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