Crystallography Open Database

Information card for entry 4027611

Preview

Coordinates	4027611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O7
Calculated formula	C15 H20 O7
SMILES	C=CCOC(=O)[C@@H]1[C@H]([C@@](C)(OC)O[C@]21C(=CC(=O)O2)OC)C.C=CCOC(=O)[C@H]1[C@@H]([C@](C)(OC)O[C@@]21C(=CC(=O)O2)OC)C
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	9.2917 ± 0.001 Å
b	18.442 ± 0.002 Å
c	19.455 ± 0.002 Å
α	90°
β	94.085 ± 0.004°
γ	90°
Cell volume	3325.3 ± 0.6 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	4027611.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4027611.cif
81696	2013-04-16	cif/ Adding structures of 4027611 via cif-deposit CGI script.	4027611.cif