Crystallography Open Database

Information card for entry 4109277

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Structure parameters

Formula	C20 H19 Br O4
Calculated formula	C20 H19 Br O4
SMILES	C(=O)(C(=C\c1ccc(cc1)Br)\C(=O)c1c(cccc1)O)OC(C)(C)C
Title of publication	Catalytic Enantioselective Synthesis of Flavanones and Chromanones
Authors of publication	Margaret M. Biddle; Michael Lin; Karl A. Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3830 - 3831
a	9.7113 ± 0.0006 Å
b	10.07 ± 0.0006 Å
c	11.5182 ± 0.0007 Å
α	110.21 ± 0.001°
β	92.947 ± 0.001°
γ	112.21 ± 0.001°
Cell volume	956.91 ± 0.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0408
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4109277.cif
178838	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109277.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109277.cif
58041	2012-05-23	cif/ Adding structures of 4109277 via cif-deposit CGI script.	4109277.cif