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Information card for entry 1506081
Preview
Coordinates | 1506081.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C9 H15 N O4 |
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Calculated formula | C9 H15 N O4 |
SMILES | CC(=O)/C=C(\C(=O)OCC)N(OC)C |
Title of publication | Synthesis of N-methoxy-N-methyl-beta-enaminoketoesters: new synthetic precursors for the regioselective synthesis of heterocyclic compounds. |
Authors of publication | Persson, Tobias; Nielsen, John |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 15 |
Pages of publication | 3219 - 3222 |
a | 17.5451 ± 0.0012 Å |
b | 16.2722 ± 0.0011 Å |
c | 7.3076 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2086.3 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 41 |
Hermann-Mauguin space group symbol | A b a 2 |
Hall space group symbol | A 2 -2ab |
Residual factor for all reflections | 0.0423 |
Residual factor for significantly intense reflections | 0.04 |
Weighted residual factors for significantly intense reflections | 0.095 |
Weighted residual factors for all reflections included in the refinement | 0.0964 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506081.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. |
1506081.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 {}' |
1506081.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506081.cif |
47982 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506081 via cif-deposit CGI script. |
1506081.cif |
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Users of the data should acknowledge the original authors of the
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