Crystallography Open Database

Information card for entry 1100658

Preview

Coordinates	1100658.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	imidazole
Chemical name	2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde
Formula	C8 H11 Cl N2 O
Calculated formula	C8 H11 Cl N2 O
SMILES	Clc1nc([nH]c1C=O)CCCC
Title of publication	Microwave-Assisted Synthesis and Crystal Structure of 2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde
Authors of publication	Doreswamy, Beeranahally H.; Basappa; Mahendra, Madegowda; Mantelingu, Kempegowda; Anandalwar, Sridhar M.; Prasad, Javaregowda S.; Rangappa, Kanchugarakoppal S.
Journal of publication	Analytical Sciences: X-ray Structure Analysis Online
Year of publication	2003
Journal volume	19
Pages of publication	x31 - x32
a	7.251 Å
b	13.195 ± 0.001 Å
c	9.835 ± 0.001 Å
α	90°
β	101.94°
γ	90°
Cell volume	920.62 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.2167
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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.	1100658.cif
176428	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1100658.cif
175144	2016-01-27	cif/1/10/ (antanas@kurmis) Marking entry 1100665 as a duplicate of entry 1100658.	1100658.cif
175140	2016-01-27	cif/1/10/ (antanas@kurmis) Updating bibliography for entries 1100656, 1100657, 1100658.	1100658.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100658.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.	1100658.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	1100658.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/'	1100658.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100658.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.	1100658.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)	1100658.cif