Crystallography Open Database

Information card for entry 8102261

Preview

Coordinates	8102261.cif
External links	ChemSpider

Structure parameters

Chemical name	methyl 2-(1-acetamido-4-oxocyclohexa-2,5-dienyl)acetate
Formula	C11 H13 N O4
Calculated formula	C11 H13 N O4
SMILES	C1=CC(=O)C=CC1(CC(=O)OC)NC(=O)C
Title of publication	Crystal structure of methyl 2-(1-acetamido-4-oxocyclohexa-2,5-dienyl)-acetate, C11H13NO4
Authors of publication	Brian O. Patrick; Brian A. Mendelsohn; Marco A. Ciufolini
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	3
Pages of publication	205
a	9.1171 ± 0.0015 Å
b	14.639 ± 0.002 Å
c	16.626 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2219 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102261.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102261.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102261.cif
13000	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102261 via cif-deposit CGI script.	8102261.cif