Crystallography Open Database

Information card for entry 7224330

Preview

Coordinates	7224330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H33 N7 O5
Calculated formula	C38 H33 N7 O5
SMILES	O=C(Nc1ccccc1NC(=O)c1nc(ccc1)C(=O)Nc1ccccc1NC(=O)c1ccc(cc1)C#N)c1ccccc1.O=C(N(C)C)C
Title of publication	Conformational properties and folding analysis of a series of seven oligoamide foldamers
Authors of publication	Suhonen, Aku; Kortelainen, Minna; Nauha, Elisa; Yliniemelä-Sipari, Sanna; Pihko, Petri M.; Nissinen, Maija
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	11
Pages of publication	2005
a	12.1856 ± 0.0005 Å
b	20.3897 ± 0.0008 Å
c	13.7195 ± 0.0005 Å
α	90°
β	95.426 ± 0.003°
γ	90°
Cell volume	3393.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1275
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.2001
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181607 (current)	2016-04-05	cif/ Updating files of 7224320, 7224321, 7224322, 7224323, 7224324, 7224325, 7224326, 7224327, 7224328, 7224329, 7224330, 7224331, 7224332, 7224333, 7224334, 7224335, 7224336 Original log message: Adding full bibliography for 7224320--7224336.cif.	7224330.cif
176777	2016-02-20	cif/ Adding structures of 7224320, 7224321, 7224322, 7224323, 7224324, 7224325, 7224326, 7224327, 7224328, 7224329, 7224330, 7224331, 7224332, 7224333, 7224334, 7224335, 7224336 via cif-deposit CGI script.	7224330.cif