Crystallography Open Database

Information card for entry 2212678

Preview

Coordinates	2212678.cif
Structure factors	2212678.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	2-(1H-Benzotriazol-1-yl)-1-(4-chlorobenzoyl)ethyl isonicotinate
Formula	C21 H15 Cl N4 O3
Calculated formula	C21 H15 Cl N4 O3
SMILES	Clc1ccc(C(=O)C(OC(=O)c2ccncc2)Cn2nnc3c2cccc3)cc1
Title of publication	2-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-chlorobenzoyl)ethyl isonicotinate
Authors of publication	Xue-Jun Han; Wu-Lan Zeng; Sai Bi; Jun Wan
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	3
Pages of publication	o1194 - o1195
a	9.902 ± 0.004 Å
b	9.927 ± 0.004 Å
c	10.893 ± 0.005 Å
α	114.158 ± 0.006°
β	96.821 ± 0.006°
γ	99.745 ± 0.006°
Cell volume	941.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301804 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/21 Each referenced PubChem compound corresponds to the full crystal structure.	2212678.cif 2212678.hkl
181046	2016-04-03	hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/26.	2212678.cif 2212678.hkl
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2212678.cif 2212678.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2212678.cif 2212678.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2212678.cif 2212678.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2212678.cif 2212678.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2212678.cif 2212678.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2212678.cif 2212678.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2212678.cif 2212678.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2212678.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.	2212678.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2212678.cif