Crystallography Open Database

Information card for entry 4128098

Preview

Coordinates	4128098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 Br O4
Calculated formula	C14 H11 Br O4
SMILES	Brc1cc2C(=O)C[C@@H](Oc2cc1)[C@@]1(OC(=O)C=C1)C
Title of publication	Direct Enantio- and Diastereoselective Vinylogous Addition of Butenolides to Chromones Catalyzed by Zn-ProPhenol.
Authors of publication	Trost, Barry M.; Gnanamani, Elumalai; Kalnmals, Christopher A.; Hung, Chao-I Joey; Tracy, Jacob S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	4
Pages of publication	1489 - 1493
a	6.6127 ± 0.0005 Å
b	8.2896 ± 0.0005 Å
c	24.1826 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1325.61 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0325
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.168
Diffraction radiation probe	x-ray
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
221229 (current)	2019-11-03	cif/ Adding structures of 4128098 via cif-deposit CGI script.	4128098.cif