Crystallography Open Database

Information card for entry 4027613

Preview

Coordinates	4027613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 O7
Calculated formula	C13 H18 O7
SMILES	COC1=CC(=O)O[C@]21[C@H](C(=O)OC)[C@@H](C)[C@](C)(O2)OC.COC1=CC(=O)O[C@@]21[C@@H](C(=O)OC)[C@H](C)[C@@](C)(O2)OC
Title of publication	Syntheses of Papyracillic Acids: Application of the Tandem Chain Extension-Acylation Reaction
Authors of publication	Jennifer R. Mazzone; Charles K. Zercher
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9171 - 9178
a	9.2928 ± 0.0013 Å
b	9.495 ± 0.0015 Å
c	10.1967 ± 0.0017 Å
α	92.191 ± 0.005°
β	116.979 ± 0.005°
γ	111.629 ± 0.005°
Cell volume	722.1 ± 0.2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
178455 (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 4/02/76.	4027613.cif
81698	2013-04-16	cif/ Adding structures of 4027613 via cif-deposit CGI script.	4027613.cif