Crystallography Open Database

Information card for entry 7151320

Preview

Coordinates	7151320.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	milkb01
Formula	C14 H17 N O3
Calculated formula	C14 H17 N O3
SMILES	OC(=O)[C@H]1CC[C@H]1C(=O)NCCc1ccccc1.OC(=O)[C@@H]1CC[C@@H]1C(=O)NCCc1ccccc1
Title of publication	Synthesis and evaluation of the first cis-cyclobutane-containing receptor for lipid A.
Authors of publication	Bucholtz, Kevin M.; Gareiss, Peter C.; Tajc, Stephen G.; Miller, Benjamin L.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	21
Pages of publication	3973 - 3979
a	11.7699 ± 0.0008 Å
b	9.9771 ± 0.0007 Å
c	21.9102 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2572.9 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
180299 (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 7/15/13.	7151320.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151320.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151320.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7151320.cif