Crystallography Open Database

Information card for entry 1514344

Preview

Coordinates	1514344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br O4
Calculated formula	C19 H19 Br O4
SMILES	Brc1ccc([C@H](C(=O)OC)[C@@H](CC(=O)OC)c2ccccc2)cc1
Title of publication	α-Ketophosphonates as Ester Surrogates: Isothiourea-Catalyzed Asymmetric Diester and Lactone Synthesis.
Authors of publication	Smith, Siobhan R.; Leckie, Stuart M.; Holmes, Reuben; Douglas, James; Fallan, Charlene; Shapland, Peter; Pryde, David; Slawin, Alexandra M. Z.; Smith, Andrew D.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2506 - 2509
a	6.05 ± 0.003 Å
b	33.448 ± 0.015 Å
c	8.747 ± 0.004 Å
α	90°
β	95.376 ± 0.014°
γ	90°
Cell volume	1762.3 ± 1.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.2924
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71075 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.	1514344.cif
112817	2014-05-04	cif/ Updating files of 1514344 Original log message: Adding full bibliography for 1514344.cif.	1514344.cif
109519	2014-04-16	cif/ Adding structures of 1514344 via cif-deposit CGI script.	1514344.cif