Crystallography Open Database

Information card for entry 2011566

2011565 << 2011566 >> 2011567

Preview

Coordinates	2011566.cif
Structure factors	2011566.hkl
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	N-(4-Methylphenyl)-N-2-propynyl-N-5-nitro-2-furfurylamine
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 F_obs	Yes

Version history

Revision	Date	Message	Files
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2011566.cif 2011566.hkl
201957	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