Crystallography Open Database

Information card for entry 1519787

1519786 << 1519787 >> 1519788

Preview

Coordinates	1519787.cif

Structure parameters

Formula	C13 H11 F N4 O3
Calculated formula	C13 H11 F N4 O3
SMILES	c1(ccnc2c1[nH]c(=O)cn2)Oc1cc(c(cc1)N)F.O
Title of publication	8-(4-amino-3-fluorophenoxy)pyrido[2,3-b]pyrazin-2(1H)-one
Authors of publication	Springer, Caroline J.; Suijkerbuijk, Bart M. J. M.; Davies, Lawrence; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	105
a	6.9077 ± 0.0008 Å
b	24.201 ± 0.003 Å
c	7.7428 ± 0.0007 Å
α	90°
β	100.062 ± 0.006°
γ	90°
Cell volume	1274.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.1575
Residual factor for significantly intense reflections	0.0919
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1822
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519787.cif
137056	2015-05-20	cif/ Adding structures of 1519787 via cif-deposit CGI script.	1519787.cif