Crystallography Open Database

Information card for entry 1520418

1520417 << 1520418 >> 1520419

Preview

Coordinates	1520418.cif

Structure parameters

Formula	C16 H17 F N4 O
Calculated formula	C16 H17 F N4 O
SMILES	c1c(ccc(n1)N1CCN(CC1)C(=O)c1ccc(cc1)F)N
Title of publication	C16H17FN4O
Authors of publication	Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	647
a	15.865 ± 0.0012 Å
b	5.6205 ± 0.0004 Å
c	16.4742 ± 0.0012 Å
α	90°
β	106.779 ± 0.004°
γ	90°
Cell volume	1406.45 ± 0.18 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	0.1999
Residual factor for significantly intense reflections	0.1116
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.2139
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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.	1520418.cif
138912	2015-06-08	cif/ Adding structures of 1520418 via cif-deposit CGI script.	1520418.cif