Crystallography Open Database

Information card for entry 4030161

Preview

Coordinates	4030161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Cl2 N O5
Calculated formula	C16 H22 Cl2 N O5
SMILES	C1(C)(C)OC(=O)C(C(=O)O1)=C/C(=C/C=C/N(CC)CC)O.C(Cl)Cl
Title of publication	Design and synthesis of donor-acceptor Stenhouse adducts: a visible light photoswitch derived from furfural.
Authors of publication	Helmy, Sameh; Oh, Saemi; Leibfarth, Frank A.; Hawker, Craig J.; Read de Alaniz, Javier
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	23
Pages of publication	11316 - 11329
a	17.2369 ± 0.0013 Å
b	7.8216 ± 0.0007 Å
c	14.1194 ± 0.0012 Å
α	90°
β	104.169 ± 0.004°
γ	90°
Cell volume	1845.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0631
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
178480 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01.	4030161.cif
131394	2015-02-07	cif/ Updating files of 4030156, 4030157, 4030158, 4030159, 4030160, 4030161, 4030162, 4030163, 4030164, 4030165, 4030166 Original log message: Adding full bibliography for 4030156--4030166.cif.	4030161.cif
127426	2014-11-16	cif/ Adding structures of 4030161 via cif-deposit CGI script.	4030161.cif