Crystallography Open Database

Information card for entry 1517787

Preview

Coordinates	1517787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O2
Calculated formula	C21 H21 N O2
SMILES	c1(ccccc1)[C@@H]1C=CN(Cc2ccccc2)C(=C1C(=O)OC)C
Title of publication	Hydrated ferric sulfate catalyzed synthesis of 5,6-unsubstituted 1,4-dihydropyridines using three-component reaction
Authors of publication	Islam, Kobirul; Das, Deb K.; Khan, Abu T.
Journal of publication	Tetrahedron Letters
Year of publication	2014
Journal volume	55
Journal issue	41
Pages of publication	5613 - 5617
a	9.2797 ± 0.0008 Å
b	7.6305 ± 0.0005 Å
c	12.3433 ± 0.0009 Å
α	90°
β	96.185 ± 0.006°
γ	90°
Cell volume	868.93 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0903
Weighted residual factors for significantly intense reflections	0.2634
Weighted residual factors for all reflections included in the refinement	0.2762
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517787.cif
123933	2014-09-17	cif/ Adding structures of 1517787 via cif-deposit CGI script.	1517787.cif