Crystallography Open Database

Information card for entry 4027658

Preview

Coordinates	4027658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H62 Cl20 N6 O18 S6
Calculated formula	C68 H82 Cl4 N6 O18 S6
SMILES	c12c(cc(CC(=O)Nc3c(cc(s3)CC(=O)Nc3sc(cc3C(=O)OC(C)(C)C)CC(=O)Nc3c(cc(CC(=O)Nc4c(cc(s4)CC(=O)Nc4sc(cc4C(=O)OC(C)(C)C)CC(=O)N2)C(=O)OC(C)(C)C)s3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s1)C(=O)OC(C)(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Linear and Cyclic Amides with a Thiophene Backbone: Ultrasound-Promoted Synthesis and Crystal Structures
Authors of publication	Thien H. Ngo; Hülya Berndt; Dieter Lentz; Hans-Ulrich Reissig
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9676 - 9683
a	14.191 ± 0.004 Å
b	14.2 ± 0.004 Å
c	15.362 ± 0.004 Å
α	62.692 ± 0.007°
β	70.565 ± 0.007°
γ	61.665 ± 0.006°
Cell volume	2394.8 ± 1.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1308
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2118
Weighted residual factors for all reflections included in the refinement	0.2335
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178455 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027658.cif
81743	2013-04-16	cif/ Adding structures of 4027658 via cif-deposit CGI script.	4027658.cif