Crystallography Open Database

Information card for entry 7152217

Preview

Coordinates	7152217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 N2 O3
Calculated formula	C11 H18 N2 O3
SMILES	O=C1N[C@H](C(=C1)NCC(=O)OC(C)(C)C)C
Title of publication	Omegatides: constrained analogs of peptide primary sequence.
Authors of publication	Fedoseyenko, Dmytro; Raghuraman, Arjun; Ko, Eunhwa; Burgess, Kevin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	5
Pages of publication	921 - 924
a	19.2441 ± 0.001 Å
b	19.2441 ± 0.001 Å
c	14.2264 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5268.5 ± 0.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
180308 (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 7/15/22.	7152217.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152217.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7152217.cif
33598	2012-02-12	../uploads/cif-deposit/cod/cif Adding structures of 7152217, 7152218, 7152219 via cif-deposit CGI script.	7152217.cif