Crystallography Open Database

Information card for entry 1549879

Preview

Coordinates	1549879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H60 N6 O12 S3
Calculated formula	C63 H59.78 N6 O12 S3
SMILES	S(=O)(=O)([O-])c1ccc(C)cc1.S(=O)(=O)([O-])c1ccc(C)cc1.S(=O)(=O)([O-])c1ccc(C)cc1.O.O.O.n12c3ccccc3[nH+]c1c1ccc(cc1)c1n(c3c([nH+]1)cccc3)Cc1ccc(cc1)Cn1c3c([nH+]c1c1ccc(C2)cc1)cccc3
Title of publication	Rational synthesis of benzimidazole[3]arenes by Cu<sup>II</sup>-catalyzed post-macrocyclization transformation.
Authors of publication	Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	39
Pages of publication	7614 - 7619
a	9.9758 ± 0.0003 Å
b	14.1235 ± 0.0003 Å
c	21.6617 ± 0.0004 Å
α	98.632 ± 0.002°
β	94.107 ± 0.002°
γ	107.17 ± 0.002°
Cell volume	2861.15 ± 0.12 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228703 (current)	2019-11-17	cif/ Updating files of 1549877, 1549878, 1549879 Original log message: Adding full bibliography for 1549877--1549879.cif.	1549879.cif
210468	2018-09-06	cif/ Adding structures of 1549877, 1549878, 1549879 via cif-deposit CGI script.	1549879.cif