Crystallography Open Database

Information card for entry 1518491

Preview

Coordinates	1518491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H37 Co2 N3 O5 P2 Si
Calculated formula	C29.97 H34.91 Co2 N3 O5 P2 Si
SMILES	[Co]123([Co]4([P](n5cccc5)(N5[P@]1(O[C@@H]1Cc6c(cccc6)[C@H]51)C(C)(C)C)n1cccc1)([CH]2=[C]34[Si](C)(C)C)(C#[O])C#[O])(C#[O])C#[O]
Title of publication	Asymmetric Intermolecular Cobalt-Catalyzed Pauson-Khand Reaction Using a P-Stereogenic Bis-phosphane.
Authors of publication	Orgué, Sílvia; León, Thierry; Riera, Antoni; Verdaguer, Xavier
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	250 - 253
a	8.8649 ± 0.0008 Å
b	20.8055 ± 0.0019 Å
c	9.1083 ± 0.0008 Å
α	90°
β	101.487 ± 0.003°
γ	90°
Cell volume	1646.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	1518491.cif
130818	2015-02-04	cif/ Updating files of 1518490, 1518491 Original log message: Adding full bibliography for 1518490--1518491.cif.	1518491.cif
129270	2014-12-30	cif/ Adding structures of 1518491 via cif-deposit CGI script.	1518491.cif