Crystallography Open Database

Information card for entry 1568627

Preview

Coordinates	1568627.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(±)-3a
Chemical name	[2.2]Triphenylenophane
Formula	C58 H46 N2 O6 S2
Calculated formula	C58 H46 N2 O6 S2
SMILES	S(=O)(=O)(N1Cc2c(c3c4cc5OCc6c(c7c(c8c9c(ccc(OCc(c3c3c(c4cc5)cccc3)c2C)c9)c2c(c68)cccc2)CN(S(=O)(=O)c2ccc(cc2)C)C7)C)C1)c1ccc(cc1)C
Title of publication	Stereoselective synthesis of [2.2]triphenylenophanes <i>via</i> intramolecular double [2 + 2 + 2] cycloadditions.
Authors of publication	Kawai, Yuya; Nogami, Juntaro; Nagashima, Yuki; Tanaka, Ken
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	15
Pages of publication	3963 - 3972
a	13.3238 ± 0.0006 Å
b	20.1104 ± 0.0007 Å
c	16.9292 ± 0.0007 Å
α	90°
β	96.463 ± 0.004°
γ	90°
Cell volume	4507.3 ± 0.3 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 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	0.1235
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.181
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation probe	x-ray
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
283181 (current)	2023-05-05	cif/ Updating files of 1568627, 1568628 Original log message: Adding full bibliography for 1568627--1568628.cif.	1568627.cif
281828	2023-03-12	cif/ Adding structures of 1568627, 1568628 via cif-deposit CGI script.	1568627.cif