Crystallography Open Database

Information card for entry 4124874

Preview

Coordinates	4124874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H27 B Br2 O5
Calculated formula	C41 H27 B Br2 O5
SMILES	Brc1cc2c(cccc2)c2c3c(O[B]4(Oc12)Oc1c(C(/C=C/c2ccccc2)=[O]4)cccc1)c(Br)cc1c3cccc1.Oc1ccccc1
Title of publication	Asymmetric Syntheses of the Flavonoid Diels-Alder Natural Products Sanggenons C and O.
Authors of publication	Qi, Chao; Xiong, Yuan; Eschenbrenner-Lux, Vincent; Cong, Huan; Porco, Jr, John A
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	3
Pages of publication	798 - 801
a	10.2781 ± 0.0004 Å
b	12.6985 ± 0.0004 Å
c	15.9497 ± 0.0005 Å
α	90°
β	95.976 ± 0.002°
γ	90°
Cell volume	2070.39 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175785 (current)	2016-02-04	cif/ Updating files of 4124874, 4124875 Original log message: Adding full bibliography for 4124874--4124875.cif.	4124874.cif
174576	2016-01-20	cif/ Adding structures of 4124874 via cif-deposit CGI script.	4124874.cif