Crystallography Open Database

Information card for entry 7054595

Preview

Coordinates	7054595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H55 Cl6 N5 O8
Calculated formula	C39 H55 Cl6 N5 O8
Title of publication	Participation of non-aminoisobutyric acid (Aib) residues in the 310helical conformation of Aib-rich foldamers: a solid state study
Authors of publication	Pike, Sarah J.; Boddaert, Thomas; Raftery, James; Webb, Simon J.; Clayden, Jonathan
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	5
Pages of publication	3288
a	11.307 ± 0.0004 Å
b	13.8002 ± 0.0004 Å
c	17.341 ± 0.0005 Å
α	70.683 ± 0.002°
β	73.734 ± 0.002°
γ	71.237 ± 0.002°
Cell volume	2371.71 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0815
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1562
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180099 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45.	7054595.cif
138799	2015-06-07	cif/ Updating files of 7054595 Original log message: Adding full bibliography for 7054595.cif.	7054595.cif
128823	2014-12-18	cif/ Adding structures of 7054595 via cif-deposit CGI script.	7054595.cif