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Information card for entry 2011566
Preview
Coordinates | 2011566.cif |
---|---|
Structure factors | 2011566.hkl |
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | N-(4-Methylphenyl)-N-2-propynyl-N-5-nitro-2-furfurylamine |
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Formula | C15 H14 N2 O3 |
Calculated formula | C15 H14 N2 O3 |
SMILES | o1c(CN(c2ccc(cc2)C)CC#C)ccc1N(=O)=O |
Title of publication | N-(4-Methylphenyl)-N-(5-nitrofurfuryl)-N-prop-2-ynylamine |
Authors of publication | Hergold-Brundić, Antonija; Pavlović, Gordana; Mance, Ana Dunja; Jakopčić, Krešimir |
Journal of publication | Acta Crystallographica, Section C: Crystal Structure Communications |
Year of publication | 2000 |
Journal volume | 56 |
Journal issue | 11 |
Pages of publication | e520 - e521 |
a | 8.849 ± 0.0018 Å |
b | 9.206 ± 0.0013 Å |
c | 9.8438 ± 0.0019 Å |
α | 63.196 ± 0.014° |
β | 76.908 ± 0.015° |
γ | 73.937 ± 0.013° |
Cell volume | 683 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.078 |
Residual factor for significantly intense reflections | 0.039 |
Weighted residual factors for all reflections included in the refinement | 0.101 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
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201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2011566.cif 2011566.hkl |
180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
2011566.cif 2011566.hkl |
180616 | 2016-03-30 | cif/ hkl/ Adding hkl file for entry 2011566. |
2011566.cif 2011566.hkl |
180615 | 2016-03-30 | cif/ (antanas@echidna.ibt.lt) Adding full bibliography and additional information from the original publication to entries 1100909, 2011566. Marking entry 1100909 as a duplicate of entry 2011566. |
2011566.cif |
130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2011566.cif |
125874 | 2014-10-25 | cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page. |
2011566.cif |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2011566.cif |
5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2011566.cif |
966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2011566.cif |
19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2011566.cif |
14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2011566.cif |
13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2011566.cif |
1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2011566.cif |
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Users of the data should acknowledge the original authors of the
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