Crystallography Open Database

Information card for entry 1507570

Preview

Coordinates	1507570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 Br N4 O8
Calculated formula	C25 H25 Br N4 O8
SMILES	Brc1ccc(/C(=C\2CC(CC2C/C=N/Nc2c(N(=O)=O)cc(N(=O)=O)cc2)(C(=O)OC)C(=O)OC)C)cc1
Title of publication	Cationic Pd(II)-Catalyzed Highly Enantioselective Arylative Cyclization of Alkyne-Tethered Enals or Enones Initiated by Carbopalladation of Alkynes with Arylboronic Acids.
Authors of publication	Shen, Kun; Han, Xiuling; Lu, Xiyan
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	1756 - 1759
a	7.0491 ± 0.0012 Å
b	11.375 ± 0.002 Å
c	16.904 ± 0.003 Å
α	97.301 ± 0.003°
β	94.058 ± 0.003°
γ	99.077 ± 0.003°
Cell volume	1321.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0969
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2419
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1507570.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507570.cif
57527	2012-05-18	cif/ Adding structures of 1507570 via cif-deposit CGI script.	1507570.cif