Crystallography Open Database

Information card for entry 4109753

Preview

Coordinates	4109753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Br O3
Calculated formula	C16 H17 Br O3
SMILES	BrC(=C)C[C@]12C[C@H](C=C1)[C@H]1[C@]2(C)C(=O)C=C(C1=O)OC
Title of publication	Regioselective and Asymmetric Diels-Alder Reaction of 1- and 2-Substituted Cyclopentadienes Catalyzed by a Brønsted Acid Activated Chiral Oxazaborolidine
Authors of publication	Joshua N. Payette; Hisashi Yamamoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9536 - 9537
a	6.5293 ± 0.0016 Å
b	8.022 ± 0.002 Å
c	27.132 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1421.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0439
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0574
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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
178843 (current)	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 4/10/97.	4109753.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109753.cif
58531	2012-05-29	cif/ Adding structures of 4109753 via cif-deposit CGI script.	4109753.cif