Crystallography Open Database

Information card for entry 1508171

Preview

Coordinates	1508171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 F3 N O3
Calculated formula	C22 H26 F3 N O3
SMILES	C(c1ccc(cc1)[C@@H]([C@H](CCCC)C(=O)N(C)c1ccc(cc1)OC)O)(F)(F)F.C(c1ccc(cc1)[C@H]([C@@H](CCCC)C(=O)N(C)c1ccc(cc1)OC)O)(F)(F)F
Title of publication	Three-component reaction discovery enabled by mass spectrometry of self-assembled monolayers.
Authors of publication	Montavon, Timothy J.; Li, Jing; Cabrera-Pardo, Jaime R; Mrksich, Milan; Kozmin, Sergey A.
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	1
Pages of publication	45 - 51
a	10.305 ± 0.002 Å
b	11.201 ± 0.003 Å
c	11.779 ± 0.003 Å
α	63.547 ± 0.004°
β	65.449 ± 0.004°
γ	66.927 ± 0.004°
Cell volume	1070.9 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0981
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508171.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508171.cif
62717	2012-07-09	cif/ Adding structures of 1508171 via cif-deposit CGI script.	1508171.cif