Crystallography Open Database

Information card for entry 4035704

Preview

Coordinates	4035704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H31 Cl N4 O7
Calculated formula	C37 H31 Cl N4 O7
SMILES	COC(=O)c1ccc(cc1)N(C(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)N(C(=O)c1ccc(cc1)N(=O)=O)C)C.c1(ccccc1)Cl
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	19.2513 ± 0.0008 Å
b	11.5028 ± 0.0005 Å
c	15.544 ± 0.0007 Å
α	90°
β	106.146 ± 0.003°
γ	90°
Cell volume	3306.4 ± 0.3 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.0755
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
227153 (current)	2019-11-11	cif/ Adding structures of 4035704 via cif-deposit CGI script.	4035704.cif