Crystallography Open Database

Information card for entry 1512360

Preview

Coordinates	1512360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Br O4 S
Calculated formula	C23 H21 Br O4 S
SMILES	Brc1ccc(c2ccc(S(=O)(=O)c3ccccc3)c(c2)CCC(=O)OCC)cc1
Title of publication	Phosphine-Catalyzed Domino Benzannulation: An Efficient Method to Construct Biaryl Skeletons.
Authors of publication	Zheng, Jie; Huang, You; Li, Zhengming
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	19
Pages of publication	5064 - 5067
a	16.857 ± 0.005 Å
b	7.886 ± 0.002 Å
c	15.702 ± 0.005 Å
α	90°
β	100.977 ± 0.005°
γ	90°
Cell volume	2049.1 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.0518
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512360.cif
89134	2013-10-09	cif/ Adding structures of 1512360 via cif-deposit CGI script.	1512360.cif