Crystallography Open Database

Information card for entry 4027010

Preview

Coordinates	4027010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 Cl N O8
Calculated formula	C8 H13 Cl N O8
Title of publication	Synthesis, Basicity, Structural Characterization, and Biochemical Properties of Two [(3-Hydroxy-4-pyron-2-yl)methyl]amine Derivatives Showing Antineoplastic Features.
Authors of publication	Stefano Amatori; Gianluca Ambrosi; Mirco Fanelli; Mauro Formica; Vieri Fusi; Luca Giorgi; Eleonora Macedi; Mauro Micheloni; Paola Paoli; Roberto Pontellini; Patrizia Rossi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2207 - 2218
a	7.871 ± 0.002 Å
b	8.087 ± 0.003 Å
c	10.307 ± 0.004 Å
α	72.08 ± 0.03°
β	67.16 ± 0.03°
γ	76.62 ± 0.02°
Cell volume	570.6 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1893
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (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 4/02/70.	4027010.cif
81078	2013-04-14	cif/ Adding structures of 4027010 via cif-deposit CGI script.	4027010.cif