Crystallography Open Database

Information card for entry 4028645

Preview

Coordinates	4028645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 Br O4
Calculated formula	C9 H9 Br O4
SMILES	Brc1c(O)c(OC)c(OC)cc1C=O
Title of publication	Total Syntheses of the Coumarin-Containing Natural Products Pimpinellin and Fraxetin Using Au(I)-Catalyzed Intramolecular Hydroarylation (IMHA) Chemistry
Authors of publication	Aymeric Cervi; Paul Aillard; Nourallah Hazeri; Laurent Petit; Christina L. L. Chai; Anthony C. Willis; Martin G. Banwell
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9876 - 9882
a	8.2473 ± 0.0002 Å
b	10.037 ± 0.0002 Å
c	13.0591 ± 0.0002 Å
α	69.311 ± 0.0012°
β	79.7077 ± 0.0014°
γ	70.2086 ± 0.0012°
Cell volume	949.42 ± 0.03 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0368
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for all reflections	0.076
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.0162
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028645.cif
94844	2014-01-28	cif/ Adding structures of 4028645 via cif-deposit CGI script.	4028645.cif