Crystallography Open Database

Information card for entry 1514550

Preview

Coordinates	1514550.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RajanBabu 1916
Formula	C27 H32 O11
Calculated formula	C27 H32 O11
SMILES	O(c1c(OC)c(OC)cc2[C@H](OC(=O)C)[C@@](O)([C@H]([C@@H](OC(=O)C)c3cc4OCOc4c(OC)c3c12)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	9.4188 ± 0.0002 Å
b	9.7589 ± 0.0001 Å
c	15.1515 ± 0.0003 Å
α	96.812 ± 0.001°
β	97.849 ± 0.001°
γ	109.187 ± 0.001°
Cell volume	1282.95 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0849
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
208164 (current)	2018-06-07	cif/ Updating space group information in entries 1503793, 1514550, 1548358, 4100260, 7224350.	1514550.cif
176729	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.	1514550.cif
110181	2014-04-18	cif/ Adding structures of 1514550, 1514551, 1514552 via cif-deposit CGI script.	1514550.cif