Crystallography Open Database

Information card for entry 4030752

Preview

Coordinates	4030752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 O3 S
Calculated formula	C22 H16 N2 O3 S
SMILES	c1cc2c(cc1)O[C@@H]([C@H](c1cccs1)O2)C(=O)Nc1c2c(cccn2)ccc1.c1cc2c(cc1)O[C@H]([C@@H](c1cccs1)O2)C(=O)Nc1c2c(cccn2)ccc1
Title of publication	Regio- and Stereoselective Pd-Catalyzed Direct Arylation of Unactivated sp(3) C(3)-H Bonds of Tetrahydrofuran and 1,4-Benzodioxane Systems.
Authors of publication	Parella, Ramarao; Babu, Srinivasarao Arulananda
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	4
Pages of publication	2339 - 2355
a	13.196 ± 0.002 Å
b	8.3712 ± 0.0014 Å
c	16.808 ± 0.003 Å
α	90°
β	99.083 ± 0.002°
γ	90°
Cell volume	1833.4 ± 0.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.2587
Weighted residual factors for all reflections included in the refinement	0.2827
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
178486 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030752.cif
132714	2015-03-04	cif/ Adding structures of 4030752 via cif-deposit CGI script.	4030752.cif