Crystallography Open Database

Information card for entry 4026595

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Structure parameters

Formula	C23 H21 Br N O3 P S
Calculated formula	C23 H21 Br N O3 P S
SMILES	Brc1ccc2O[C@H]([C@H](NP(=S)(c3ccccc3)c3ccccc3)c2c1)C(=O)OCC
Title of publication	Domino Reaction for the Chemo- and Stereoselective Synthesis of trans-2,3-Dihydrobenzofurans from N-Thiophosphinyl Imines and Sulfur Ylides
Authors of publication	Peizhong Xie; Liye Wang; Lihua Yang; Erqing Li; Jianze, Ma; You Huang; Ruyu Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7699 - 7705
a	9.184 ± 0.0012 Å
b	9.445 ± 0.0013 Å
c	26.482 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2297.1 ± 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	0.0354
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026595.cif
178444	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026595.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026595.cif
39710	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026595 via cif-deposit CGI script.	4026595.cif