Crystallography Open Database

Information card for entry 2104356

Preview

Coordinates	2104356.cif
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	Hantzsch 1,4-dihydropyridine ester analog
Chemical name	3, 5-diacetyl-2, 6-dimethyl -1, 4 dihydro-4-(3-nitrophenyl)-3, 5-pyridine
Formula	C17 H18 N2 O4
Calculated formula	C17 H18 N2 O4
SMILES	O=C(C1=C(NC(=C(C1c1cc(N(=O)=O)ccc1)C(=O)C)C)C)C
Title of publication	Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs
Authors of publication	Rathore, R. S.; Reddy, B. Palakshi; Vijayakumar, V.; Ragavan, R. Venkat; Narasimhamurthy, T.
Journal of publication	Acta Crystallographica Section B
Year of publication	2009
Journal volume	65
Journal issue	3
Pages of publication	375 - 381
a	8.842 ± 0.0007 Å
b	16.0785 ± 0.0014 Å
c	11.2188 ± 0.001 Å
α	90°
β	104.606 ± 0.002°
γ	90°
Cell volume	1543.4 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2104356.cif
201972	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2104356.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104356.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104356.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104356.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104356.cif
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).	2104356.cif
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.	2104356.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.	2104356.cif
814	2009-09-04	cif/ Adding depositions of the Acta-Cryst-B-2009_03/, Acta-Cryst-C-2009_06/, Acta-Cryst-E-2009_06/ and J-Appl-Cryst-2009_03 structures.	2104356.cif