Crystallography Open Database

Information card for entry 7153711

Preview

Coordinates	7153711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 Cl3 N3 O6
Calculated formula	C22 H38 Cl3 N3 O6
Title of publication	Helical folding of α/β-peptides containing β-amino acids with an eight-membered ring constraint.
Authors of publication	Lee, Woohyung; Kwon, Sunmi; Kang, Philjae; Guzei, Ilia A.; Choi, Soo Hyuk
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	17
Pages of publication	2641 - 2644
a	9.5371 ± 0.0007 Å
b	14.1962 ± 0.001 Å
c	21.2896 ± 0.0015 Å
α	90°
β	97.626 ± 0.002°
γ	90°
Cell volume	2856.9 ± 0.4 Å³
Cell temperature	149.9 K
Ambient diffraction temperature	149.9 K
Number of distinct elements	5
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	0.0839
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	0.938
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7153711.cif
109344	2014-04-10	cif/ Adding structures of 7153709, 7153710, 7153711 via cif-deposit CGI script.	7153711.cif