Crystallography Open Database

Information card for entry 1514552

Preview

Coordinates	1514552.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RajanBabu 1913
Formula	C29 H40 O9 Si
Calculated formula	C29 H40 O9 Si
SMILES	c1(c(c(cc2C(=O)[C@@]([C@H]([C@@H](c3cc4c(c(c3c12)OC)OCO4)O[Si](C)(C)C(C)(C)C)C)(C)O)OC)OC)OC
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	10.7843 ± 0.0001 Å
b	14.0454 ± 0.0002 Å
c	19.3783 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2935.23 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0457
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
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.	1514552.cif
110181	2014-04-18	cif/ Adding structures of 1514550, 1514551, 1514552 via cif-deposit CGI script.	1514552.cif