Crystallography Open Database

Information card for entry 1514533

Preview

Coordinates	1514533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Br2 N O6
Calculated formula	C27 H23 Br2 N O6
SMILES	Brc1ccc(cc1)C(=O)OC(c1ccc(Br)cc1)=NO[C@@](C(=O)C)(C(=O)Oc1c(cccc1C)C)C
Title of publication	Electrophilic α-oxygenation reaction of β-ketoesters using N-hydroxycarbamates: control of the ambident reactivity of nitrosoformate intermediates
Authors of publication	Frazier, Charles P.; Sandoval, David; Palmer, Leoni I.; Read de Alaniz, Javier
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	3857
a	6.939 ± 0.004 Å
b	18.9 ± 0.009 Å
c	19.529 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	2561 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2205
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.2325
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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.	1514533.cif
110175	2014-04-18	cif/ Adding structures of 1514533, 1514534 via cif-deposit CGI script.	1514533.cif