Crystallography Open Database

Information card for entry 1514551

Preview

Coordinates	1514551.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RajanBabu 1872
Formula	C45 H63 B O10 Si Sn
Calculated formula	C45 H63 B O10 Si Sn
SMILES	c12c(cc3c(c1OC)OCO3)[C@H](C(C([C@@H](c1c2c(c(c(c1)OC)OC)OC)OCc1ccccc1)=CB1OC(C(C)(C)O1)(C)C)=C[Sn](C)(C)C)O[Si](C)(C)C(C)(C)C.c12c(cc3c(c1OC)OCO3)[C@@H](C(C([C@H](c1c2c(c(c(c1)OC)OC)OC)OCc1ccccc1)=CB1OC(C(C)(C)O1)(C)C)=C[Sn](C)(C)C)O[Si](C)(C)C(C)(C)C
Title of publication	Conformation and reactivity in dibenzocyclooctadienes (DBCOD). A general approach to the total synthesis of fully substituted DBCOD lignans via borostannylative cyclization of α,ω-diynes
Authors of publication	Gong, Wei; RajanBabu, T. V.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	3979
a	11.9576 ± 0.0001 Å
b	12.6539 ± 0.0001 Å
c	16.2477 ± 0.0001 Å
α	96.233 ± 0.001°
β	98.572 ± 0.001°
γ	100.371 ± 0.001°
Cell volume	2367.98 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514551.cif
110181	2014-04-18	cif/ Adding structures of 1514550, 1514551, 1514552 via cif-deposit CGI script.	1514551.cif