Crystallography Open Database

Information card for entry 1514293

Preview

Coordinates	1514293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H62 Al Co N2 O8
Calculated formula	C66 H62 Al Co N2 O8
SMILES	Cc1cc2C=[N]3c4ccc5c(c4c4c([N]6=Cc7c(O[Al]36(Oc2c(c1)c1c(C)cc(cc1C)C)([O]1CCCC1)[O]1CCCC1)c(cc(c7)C)c1c(C)cc(cc1C)C)ccc1c4cccc1)cccc5.[O]#C[Co](C#[O])(C#[O])C#[O]
Title of publication	Enantioenriched β-lactone and aldol-type products from regiodivergent carbonylation of racemic cis-epoxides
Authors of publication	Mulzer, Michael; Ellis, W. Chadwick; Lobkovsky, Emil B.; Coates, Geoffrey W.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	5
Pages of publication	1928
a	11.5495 ± 0.0011 Å
b	21.268 ± 0.002 Å
c	28.17 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6919.5 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0864
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1481
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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.	1514293.cif
109267	2014-04-10	cif/ Adding structures of 1514293 via cif-deposit CGI script.	1514293.cif