Crystallography Open Database

Information card for entry 1519347

1519346 << 1519347 >> 1519348

Preview

Coordinates	1519347.cif

Structure parameters

Formula	C14 H19 F3 N2 O5 S
Calculated formula	C14 H19 F3 N2 O5 S
SMILES	C(F)(F)(F)S(=O)(=O)[O-].C1(=O)C=C[C@@]2([C@H](C1)N1C(CC2)=[NH+]CCC1)OC.C(F)(F)(F)S(=O)(=O)[O-].C1(=O)C=C[C@]2([C@@H](C1)N1C(CC2)=[NH+]CCC1)OC
Title of publication	C14H19F3N2O5S
Authors of publication	Jones, Ray; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	778
a	7.2689 ± 0.0015 Å
b	7.8204 ± 0.0016 Å
c	15.025 ± 0.003 Å
α	103.85 ± 0.03°
β	99.4 ± 0.03°
γ	92.57 ± 0.03°
Cell volume	815 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1347
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
176729 (current)	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 1.	1519347.cif
135698	2015-05-07	cif/ Adding structures of 1519347 via cif-deposit CGI script.	1519347.cif