Crystallography Open Database

Information card for entry 1514989

Preview

Coordinates	1514989.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RajanBabu 1793
Formula	C38 H47 B O8 Sn
Calculated formula	C37.978 H46.89 B O8 Sn0.989
SMILES	C1(C(=C\[Sn](C)(C)C)\C(=C/B2OC(C(C)(C)O2)(C)C)Cc2c(c3c1cc1c(c3)OCO1)c(c(c(c2)OC)OC)OC)OCc1ccccc1
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	10.8449 ± 0.0001 Å
b	13.7385 ± 0.0001 Å
c	14.5994 ± 0.0001 Å
α	78.148 ± 0.001°
β	75.225 ± 0.001°
γ	70.556 ± 0.001°
Cell volume	1965.93 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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.	1514989.cif
110834	2014-04-20	cif/ Adding structures of 1514984, 1514985, 1514986, 1514987, 1514988, 1514989, 1514990 via cif-deposit CGI script.	1514989.cif