Crystallography Open Database

Information card for entry 4027614

Preview

Coordinates	4027614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 O7
Calculated formula	C13 H18 O7
SMILES	COC(=O)[C@@H]1[C@@]2(C(=CC(=O)O2)OC)O[C@]([C@H]1C)(C)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	8.1652 ± 0.0006 Å
b	12.6259 ± 0.0009 Å
c	14.254 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1469.49 ± 0.19 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 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	0.0387
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4027614.cif
81699	2013-04-16	cif/ Adding structures of 4027614 via cif-deposit CGI script.	4027614.cif