Crystallography Open Database

Information card for entry 4119193

4119192 << 4119193 >> 4119194

Preview

Coordinates	4119193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O8
Calculated formula	C16 H16 O8
SMILES	O1c2cc(ccc2OC1)[C@@H]1[C@@H](OC(=O)[C@H]1C(=O)OC)C(=O)OCC
Title of publication	Diametric Stereocontrol in Dynamic Catalytic Reduction of Racemic Acyl Phosphonates: Divergence from α-Keto Ester Congeners
Authors of publication	Michael T. Corbett; Jeffrey S. Johnson
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	594 - 597
a	8.0332 ± 0.0006 Å
b	10.8528 ± 0.0008 Å
c	17.7547 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1547.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	3
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	0.0237
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178962 (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 4/11/91.	4119193.cif
103263	2014-02-27	cif/ Adding structures of 4119193 via cif-deposit CGI script.	4119193.cif