Crystallography Open Database

Information card for entry 4035702

Preview

Coordinates	4035702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 N4 O7
Calculated formula	C31 H26 N4 O7
SMILES	c1(ccc(C(=O)N(c2ccc(C(=O)Nc3ccc(C(=O)N(c4ccc(C(=O)OC)cc4)C)cc3)cc2)C)cc1)N(=O)=O
Title of publication	Synthesis and Conformational Analysis of Alternately N-Alkylated Aromatic Amide Oligomers.
Authors of publication	Urushibara, Ko; Masu, Hyuma; Mori, Hirotoshi; Azumaya, Isao; Hirano, Tomoya; Kagechika, Hiroyuki; Tanatani, Aya
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	23
Pages of publication	14338 - 14349
a	9.4411 ± 0.0005 Å
b	13.9132 ± 0.0007 Å
c	20.7293 ± 0.001 Å
α	95.928 ± 0.003°
β	97.099 ± 0.003°
γ	93.724 ± 0.003°
Cell volume	2679.2 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0684
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1491
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
227151 (current)	2019-11-11	cif/ Adding structures of 4035702 via cif-deposit CGI script.	4035702.cif