Crystallography Open Database

Information card for entry 1503322

Preview

Coordinates	1503322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Br O4
Calculated formula	C13 H13 Br O4
SMILES	Brc1cc2C(O)C/C(=C\C(=O)OCC)Oc2cc1
Title of publication	Synthesis of functionalized chromans by PnBu3-catalyzed reactions of salicylaldimines and salicylaldehydes with allenic ester.
Authors of publication	Sun, Yin-Wei; Guan, Xiao-Yang; Shi, Min
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	24
Pages of publication	5664 - 5667
a	6.9575 ± 0.001 Å
b	8.3542 ± 0.0012 Å
c	11.9845 ± 0.0017 Å
α	74.696 ± 0.003°
β	75.421 ± 0.002°
γ	74.571 ± 0.003°
Cell volume	635.22 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503322.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503322.cif
37197	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503322 via cif-deposit CGI script.	1503322.cif