Crystallography Open Database

Information card for entry 7153874

Preview

Coordinates	7153874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 Cl0.25 N3 O5
Calculated formula	C20 H21 Cl N6 O4
SMILES	Clc1ccc(cn1)CN(C1N(C(=C(N(=O)=O)C(c2ccccc2)C=1N(=O)=O)NC)C)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	11.976 ± 0.0006 Å
b	15.2085 ± 0.0006 Å
c	12.0589 ± 0.0008 Å
α	90°
β	106.923 ± 0.006°
γ	90°
Cell volume	2101.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1024
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.7107 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.	7153874.cif
121766	2014-08-08	cif/ Updating files of 7153873, 7153874 Original log message: Adding full bibliography for 7153873--7153874.cif.	7153874.cif
116021	2014-06-06	cif/ Adding structures of 7153873, 7153874 via cif-deposit CGI script.	7153874.cif