Crystallography Open Database

Information card for entry 1517081

Preview

Coordinates	1517081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Br N O2
Calculated formula	C21 H16 Br N O2
SMILES	Brc1cccc2C(C(=O)Nc12)(c1c(ccc(c1)C)O)c1ccccc1
Title of publication	A mild thermal and acid-catalyzed rearrangement of O-aryl ethers into ortho-hydroxy arenes.
Authors of publication	Goldberg, Frederick W.; Magnus, Philip; Turnbull, Rachel
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	20
Pages of publication	4531 - 4534
a	11.8347 ± 0.0002 Å
b	12.6758 ± 0.0002 Å
c	12.9917 ± 0.0002 Å
α	83.604 ± 0.001°
β	84.093 ± 0.001°
γ	65.322 ± 0.001°
Cell volume	1756.48 ± 0.05 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0675
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	1517081.cif
120053	2014-07-11	cif/ Adding structures of 1517081, 1517082 via cif-deposit CGI script.	1517081.cif