Crystallography Open Database

Information card for entry 1503729

Preview

Coordinates	1503729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N O3 P S
Calculated formula	C26 H26 N O3 P S
SMILES	P(=S)(N[C@H]1c2c(O[C@H]1/C=C/C(=O)OCC)ccc(C)c2)(c1ccccc1)c1ccccc1.P(=S)(N[C@@H]1c2c(O[C@@H]1/C=C/C(=O)OCC)ccc(C)c2)(c1ccccc1)c1ccccc1
Title of publication	Bifunctional phosphine-catalyzed domino reaction: highly stereoselective synthesis of cis-2,3-dihydrobenzofurans from salicyl N-thiophosphinyl imines and allenes.
Authors of publication	Meng, Xiangtai; Huang, You; Chen, Ruyu
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	137 - 140
a	15.176 ± 0.006 Å
b	22.472 ± 0.009 Å
c	22.477 ± 0.008 Å
α	70.58 ± 0.009°
β	79.743 ± 0.013°
γ	89.96 ± 0.013°
Cell volume	7100 ± 5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2833
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.2329
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1503729.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503729.cif
39027	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503729 via cif-deposit CGI script.	1503729.cif