Crystallography Open Database

Information card for entry 4027612

Preview

Coordinates	4027612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 O7
Calculated formula	C12 H16 O7
SMILES	O(C)C(=O)[C@@H]1[C@]2(OC(=O)C=C2OC)O[C@@](O)([C@H]1C)C.O(C)C(=O)[C@H]1[C@@]2(OC(=O)C=C2OC)O[C@](O)([C@@H]1C)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	7.8514 ± 0.0009 Å
b	10.0365 ± 0.0011 Å
c	17.1 ± 0.002 Å
α	90°
β	92.832 ± 0.004°
γ	90°
Cell volume	1345.8 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	4027612.cif
81697	2013-04-16	cif/ Adding structures of 4027612 via cif-deposit CGI script.	4027612.cif