Crystallography Open Database

Information card for entry 7153873

Preview

Coordinates	7153873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N4 O6 S
Calculated formula	C16 H20 N4 O6 S
SMILES	S(C1=C(N(=O)=O)C(C(=C(N1C)NC)N(=O)=O)c1c(OC)cc(OC)cc1)C
Title of publication	One-pot pseudo three-component reaction of nitroketene-N,S-acetals and aldehydes for synthesis of highly functionalized hexa-substituted 1,4-dihydropyridines.
Authors of publication	Surya Prakash Rao, H.; Parthiban, A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	32
Pages of publication	6223 - 6238
a	7.6554 ± 0.0003 Å
b	9.9905 ± 0.0004 Å
c	12.4133 ± 0.0005 Å
α	84.57 ± 0.004°
β	88.088 ± 0.003°
γ	67.987 ± 0.004°
Cell volume	876.22 ± 0.07 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	0.0636
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153873.cif
121766	2014-08-08	cif/ Updating files of 7153873, 7153874 Original log message: Adding full bibliography for 7153873--7153874.cif.	7153873.cif
116021	2014-06-06	cif/ Adding structures of 7153873, 7153874 via cif-deposit CGI script.	7153873.cif