Crystallography Open Database

Information card for entry 7153789

Preview

Coordinates	7153789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H29 N5 O4
Calculated formula	C16 H29 N5 O4
SMILES	C(C)(C)(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC(C)(C)C)N=N#N
Title of publication	Conformational analysis of helical aminoisobutyric acid (Aib) oligomers bearing C-terminal ester Schellman motifs.
Authors of publication	Pike, Sarah J.; Raftery, James; Webb, Simon J.; Clayden, Jonathan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	24
Pages of publication	4124 - 4131
a	10.243 ± 0.0002 Å
b	10.7344 ± 0.0002 Å
c	17.94 ± 0.0004 Å
α	90°
β	97.2641 ± 0.0019°
γ	90°
Cell volume	1956.72 ± 0.07 Å³
Cell temperature	150.06 ± 0.15 K
Ambient diffraction temperature	150.06 ± 0.15 K
Number of distinct elements	4
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	0.0587
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180323 (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 7/15/37.	7153789.cif
116295	2014-06-07	cif/ Updating files of 7153788, 7153789, 7153790, 7153791, 7153792 Original log message: Adding full bibliography for 7153788--7153792.cif.	7153789.cif
112070	2014-04-29	cif/ Adding structures of 7153788, 7153789, 7153790, 7153791, 7153792 via cif-deposit CGI script.	7153789.cif