Crystallography Open Database

Information card for entry 7153822

Preview

Coordinates	7153822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl Li N2 O3
Calculated formula	C18 H22 Cl Li N2 O3
SMILES	Cl[Li]12[O]3CC[N]2=Cc2oc(C(c4oc(C=[N]1CC3)cc4)(C)CC)cc2
Title of publication	Fast imine equilibration and its consequences for the evaluation of dynamic combinatorial libraries.
Authors of publication	Ziach, K.; Kulesza, A.; Jurczak, J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	23
Pages of publication	3827 - 3830
a	21.6473 ± 0.0008 Å
b	7.6201 ± 0.0003 Å
c	13.154 ± 0.0004 Å
α	90°
β	123.262 ± 0.004°
γ	90°
Cell volume	1814.34 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0466
Weighted residual factors for all reflections included in the refinement	0.0474
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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.	7153822.cif
116304	2014-06-07	cif/ Updating files of 7153822 Original log message: Adding full bibliography for 7153822.cif.	7153822.cif
113269	2014-05-09	cif/ Adding structures of 7153822 via cif-deposit CGI script.	7153822.cif