Crystallography Open Database

Information card for entry 4030292

Preview

Coordinates	4030292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 O7
Calculated formula	C22 H28 O7
SMILES	C[C@H]1CC=C[C@@H]([C@@H]2[C@H](CC=Cc3c(C(=O)O1)c(cc(c3)OC)O)OC(O2)(C)C)O
Title of publication	Modular Total Syntheses of the Marine-Derived Resorcylic Acid Lactones Cochliomycins A and B Using a Late-Stage Nozaki-Hiyama-Kishi Macrocyclization Reaction.
Authors of publication	Bolte, Benoit; Basutto, Jose A.; Bryan, Christopher S.; Garson, Mary J.; Banwell, Martin G.; Ward, Jas S.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	460
a	8.5036 ± 0.0001 Å
b	26.1166 ± 0.0003 Å
c	9.3544 ± 0.0001 Å
α	90°
β	94.3007 ± 0.0009°
γ	90°
Cell volume	2071.62 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for all reflections	0.0841
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.0028
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178481 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02.	4030292.cif
130728	2015-02-04	cif/ Updating files of 4030291, 4030292 Original log message: Adding full bibliography for 4030291--4030292.cif.	4030292.cif
128322	2014-12-06	cif/ Adding structures of 4030292 via cif-deposit CGI script.	4030292.cif