Crystallography Open Database

Information card for entry 4119728

4119727 << 4119728 >> 4119729

Preview

Coordinates	4119728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 O7
Calculated formula	C18 H20 O7
SMILES	O(c1cc2c(O[C@H](c3ccc(OC)cc3)[C@H]2C(=O)O)cc1OC)C.O
Title of publication	Sequential C-H Functionalization Reactions for the Enantioselective Synthesis of Highly Functionalized 2,3-Dihydrobenzofurans
Authors of publication	Hengbin Wang; Gang Li; Keary M. Engle; Jin-Quan Yu; Huw M. L. Davies
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6774 - 6777
a	10.2635 ± 0.0003 Å
b	5.088 ± 0.0001 Å
c	15.9439 ± 0.0004 Å
α	90°
β	97.188 ± 0.001°
γ	90°
Cell volume	826.06 ± 0.04 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178968 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/97.	4119728.cif
103904	2014-03-07	cif/ Adding structures of 4119728 via cif-deposit CGI script.	4119728.cif