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Information card for entry 1503344
Preview
Coordinates | 1503344.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H27 N3 O15 S2 |
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Calculated formula | C24 H27 N3 O15 S2 |
SMILES | OC(=O)/C=C/c1cc[nH+]cc1.OC(=O)/C=C/c1cc[nH+]cc1.OC(=O)/C=C/c1cc[nH+]cc1.S(=O)(=O)(O)[O-].O.S(=O)(=O)([O-])[O-] |
Title of publication | Anion-controlled stereoselective synthesis of cyclobutane derivatives by solid-state [2 + 2] cycloaddition reaction of the salts of trans-3-(4-pyridyl) acrylic acid. |
Authors of publication | Kole, Goutam Kumar; Tan, Geok Kheng; Vittal, Jagadese J. |
Journal of publication | Organic letters |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 1 |
Pages of publication | 128 - 131 |
a | 11.0902 ± 0.0008 Å |
b | 9.1024 ± 0.0007 Å |
c | 27.822 ± 0.002 Å |
α | 90° |
β | 94.389 ± 0.001° |
γ | 90° |
Cell volume | 2800.3 ± 0.4 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0416 |
Residual factor for significantly intense reflections | 0.0386 |
Weighted residual factors for significantly intense reflections | 0.1015 |
Weighted residual factors for all reflections included in the refinement | 0.1036 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 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. |
1503344.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 {}' |
1503344.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503344.cif |
37219 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503344 via cif-deposit CGI script. |
1503344.cif |
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