Crystallography Open Database

Information card for entry 2105688

Preview

Coordinates	2105688.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(1-amino-ethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ^5^-benzo[e][1,2] oxaphosphinin-4-one
Formula	C11 H12 N O4 P
Calculated formula	C11 H12 N O4 P
SMILES	C\1(=C(N)\C)C(=O)c2c(O[P@@]1(=O)OC)cccc2
Title of publication	Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ^5^-benzo[<i>e</i>][1,2]oxaphosphinin-4-one
Authors of publication	Małecka, Magdalena; Mondal, Swastik; van Smaalen, Sander; Paulmann, Carsten
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	6
Pages of publication	621 - 628
a	9.2532 ± 0.001 Å
b	10.1555 ± 0.0016 Å
c	12.661 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1189.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.018
Residual factor for significantly intense reflections	0.015
Weighted residual factors for all reflections included in the refinement	0.017
RFsqd	0.023
Goodness-of-fit parameter for all reflections included in the refinement	1.372
Diffraction radiation wavelength	0.6 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105688.cif
92158	2014-01-12	cif/ Adding structures of 2105688 via cif-deposit CGI script.	2105688.cif