Crystallography Open Database

Information card for entry 4026701

Preview

Coordinates	4026701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O3
Calculated formula	C16 H13 N O3
SMILES	c12ccccc1C=C(c1ccccc1)O[C@@H]2CN(=O)=O
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	5.5668 ± 0.0008 Å
b	8.5894 ± 0.0013 Å
c	27.73 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1325.9 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1174
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	4026701.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026701.cif
40776	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026701 via cif-deposit CGI script.	4026701.cif