Crystallography Open Database

Information card for entry 1514990

Preview

Coordinates	1514990.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RajanBabu 1782
Formula	C35 H39 B O8
Calculated formula	C35 H39 B O8
SMILES	COc1c2c(C/C(=C/B3OC(C(O3)(C)C)(C)C)C(=C)C(c3c2cc2OCOc2c3)OCc2ccccc2)cc(c1OC)OC
Title of publication	On the stereochemistry of acetylide additions to highly functionalized biphenylcarbaldehydes and multi-component cyclization of 1,n-diynes. Syntheses of dibenzocyclooctadiene lignans
Authors of publication	Gong, Wei; Singidi, Ramakrishna Reddy; Gallucci, Judith C.; RajanBabu, T. V.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	4
Pages of publication	1221
a	10.2127 ± 0.0001 Å
b	10.942 ± 0.0001 Å
c	28.6657 ± 0.0003 Å
α	90°
β	98.392 ± 0.001°
γ	90°
Cell volume	3169.02 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514990.cif
110834	2014-04-20	cif/ Adding structures of 1514984, 1514985, 1514986, 1514987, 1514988, 1514989, 1514990 via cif-deposit CGI script.	1514990.cif