Crystallography Open Database

Information card for entry 4026702

Preview

Coordinates	4026702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2.32 H1.94 N0.13 O0.52
Calculated formula	C2.32258 H1.93548 N0.129032 O0.516129
Title of publication	Copper(II)-Catalyzed Asymmetric Henry Reaction of o-Alkynylbenzaldehydes Followed by Gold(I)-Mediated Cycloisomerization: An Enantioselective Route to Chiral 1H-Isochromenes and 1,3-Dihydroisobenzofurans
Authors of publication	Dengfu Lu; Yirong Zhou; Yajun Li; Shaobai Yan; Yuefa Gong
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8869 - 8878
a	4.8303 ± 0.0009 Å
b	19.076 ± 0.003 Å
c	16.995 ± 0.003 Å
α	90°
β	90.576 ± 0.004°
γ	90°
Cell volume	1565.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178446 (current)	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 4/02/67.	4026702.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026702.cif
40777	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026702 via cif-deposit CGI script.	4026702.cif