Crystallography Open Database

Information card for entry 4037830

Preview

Structure parameters

Common name	KU-2-127
Formula	C40 H30 N2 O4
Calculated formula	C40 H30 N2 O4
SMILES	C(=O)(c1ccc(C#Cc2ccc(cc2)N(C(=O)c2ccccc2)C)cc1)N(c1ccc(C#Cc2ccc(C(=O)OC)cc2)cc1)C
Title of publication	Development of Helical Aromatic Amide Foldamers with a Diphenylacetylene Backbone.
Authors of publication	Urushibara, Ko; Yamada, Tatsunori; Yokoyama, Akihiro; Mori, Hirotoshi; Masu, Hyuma; Azumaya, Isao; Kagechika, Hiroyuki; Yokozawa, Tsutomu; Tanatani, Aya
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	7.7894 ± 0.0013 Å
b	9.2514 ± 0.0015 Å
c	23.546 ± 0.004 Å
α	79.555 ± 0.003°
β	88.839 ± 0.003°
γ	69.208 ± 0.002°
Cell volume	1558.2 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037830.cif
246986	2020-01-18	cif/ Adding structures of 4037830 via cif-deposit CGI script.	4037830.cif