Crystallography Open Database

Information card for entry 1508009

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Structure parameters

Formula	C34 H52 O
Calculated formula	C34 H52 O
SMILES	O(C)c1ccc(cc1)[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CCCC(C)C)C)C
Title of publication	Highly diastereoselective Csp₃-Csp₂ Negishi cross-coupling with 1,2-, 1,3- and 1,4-substituted cycloalkylzinc compounds.
Authors of publication	Thaler, Tobias; Haag, Benjamin; Gavryushin, Andrei; Schober, Katrin; Hartmann, Evelyn; Gschwind, Ruth M.; Zipse, Hendrik; Mayer, Peter; Knochel, Paul
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	2
Pages of publication	125 - 130
a	16.2591 ± 0.0005 Å
b	9.4526 ± 0.0003 Å
c	18.8939 ± 0.0005 Å
α	90°
β	95.508 ± 0.0018°
γ	90°
Cell volume	2890.41 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.07
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508009.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.	1508009.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508009.cif
62555	2012-07-09	cif/ Adding structures of 1508009 via cif-deposit CGI script.	1508009.cif