Crystallography Open Database

Information card for entry 7210022

Preview

Coordinates	7210022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 N2 O3
Calculated formula	C29 H26 N2 O3
SMILES	O=N(=O)c1ccc(C2C(=C(NC3=C2C(=O)CC(C)(C3)C)c2ccccc2)c2ccccc2)cc1
Title of publication	A new MCM-41 supported HPF6 catalyst for the library synthesis of highly substituted 1,4-dihydropyridines and oxidation to pyridines: report of one-dimensional packing towards LMSOMs and studies on their photophysical properties
Authors of publication	Ray, Suman; Brown, Mike; Bhaumik, Asim; Dutta, Arghya; Mukhopadhyay, Chhanda
Journal of publication	Green Chemistry
Year of publication	2013
Journal volume	15
Journal issue	7
Pages of publication	1910
a	19.1534 ± 0.001 Å
b	10.4617 ± 0.0005 Å
c	12.4228 ± 0.0006 Å
α	90°
β	104.23 ± 0.002°
γ	90°
Cell volume	2412.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0935
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
180431 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/00.	7210022.cif
86991	2013-07-12	cif/ Adding structures of 7210021, 7210022, 7210023 via cif-deposit CGI script.	7210022.cif