Crystallography Open Database

Information card for entry 4108342

Preview

Coordinates	4108342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H37 B Cl2 N7 O3 P S W
Calculated formula	C28 H37 B Cl2 N7 O3 P S W
SMILES	[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)[C@H]2[C@H](Sc4ccccc4)[C@@H]([CH]3=1)CC[C@H]2O.ClCCl.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)[C@@H]2[C@@H](Sc4ccccc4)[C@H]([CH]3=1)CC[C@@H]2O.ClCCl
Title of publication	Synthesis of 1-Oxadecalins from Anisole Promoted by Tungsten
Authors of publication	Edward C. Lis; Rebecca J. Salomon; Michal Sabat; William H. Myers; W. Dean Harman
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12472 - 12476
a	12.3422 ± 0.0013 Å
b	20.007 ± 0.002 Å
c	14.4645 ± 0.0015 Å
α	90°
β	107.163 ± 0.002°
γ	90°
Cell volume	3412.7 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	0.824
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
178829 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/83.	4108342.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108342.cif
56695	2012-05-14	cif/ Adding structures of 4108342 via cif-deposit CGI script.	4108342.cif