Crystallography Open Database

Information card for entry 1503172

Preview

Coordinates	1503172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 Br N O3 P S
Calculated formula	C31 H27 Br N O3 P S
SMILES	Brc1ccc2O[C@@]([C@H](NP(=S)(c3ccccc3)c3ccccc3)c2c1)(c1ccccc1)C(=C)C(=O)OCC
Title of publication	Phosphine-catalyzed domino reaction: highly stereoselective synthesis of trans-2,3-dihydrobenzofurans from salicyl N-thiophosphinyl imines and allylic carbonates.
Authors of publication	Xie, Peizhong; Huang, You; Chen, Ruyu
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	17
Pages of publication	3768 - 3771
a	10.26 ± 0.001 Å
b	8.486 ± 0.001 Å
c	30.754 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2677.6 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	7
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	0.0637
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	0.842
Diffraction radiation wavelength	0.71075 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.	1503172.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503172.cif
37059	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503172 via cif-deposit CGI script.	1503172.cif