Crystallography Open Database

Information card for entry 4109796

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Structure parameters

Formula	C26 H26 N2 O4
Calculated formula	C26 H26 N2 O4
SMILES	c1(c(c(C2CCCCC2)nc2ccc(cc12)C(=O)OC)c1ccccc1)N1C(=O)OCC1
Title of publication	Direct Synthesis of Pyridine Derivatives
Authors of publication	Mohammad Movassaghi; Matthew D. Hill; Omar K. Ahmad
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10096 - 10097
a	16.767 ± 0.013 Å
b	6.055 ± 0.005 Å
c	20.972 ± 0.016 Å
α	90°
β	97.944 ± 0.014°
γ	90°
Cell volume	2109 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0617
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4109796.cif
178843	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/97.	4109796.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109796.cif
58574	2012-05-29	cif/ Adding structures of 4109796 via cif-deposit CGI script.	4109796.cif