Crystallography Open Database

Information card for entry 7153843

Preview

Coordinates	7153843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 O2
Calculated formula	C16 H15 N3 O2
SMILES	o1c(nnc1C)c1c(OC)cc(cc1)c1cnccc1C
Title of publication	An iterative in silico and modular synthetic approach to aqueous soluble tercyclic α-helix mimetics.
Authors of publication	Lim, Zelong; Duggan, Peter J.; Meyer, Adam G.; Tuck, Kellie L.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	25
Pages of publication	4432 - 4444
a	12.9066 ± 0.0005 Å
b	7.1171 ± 0.0002 Å
c	15.1189 ± 0.0006 Å
α	90°
β	101.461 ± 0.002°
γ	90°
Cell volume	1361.09 ± 0.09 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
180324 (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 7/15/38.	7153843.cif
116288	2014-06-07	cif/ Updating files of 7153842, 7153843 Original log message: Adding full bibliography for 7153842--7153843.cif.	7153843.cif
114142	2014-05-22	cif/ Adding structures of 7153842, 7153843 via cif-deposit CGI script.	7153843.cif