Crystallography Open Database

Information card for entry 1504664

Preview

Coordinates	1504664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 F3 N3 O4 S
Calculated formula	C28 H36 F3 N3 O4 S
SMILES	c12c(C(c3c(O2)cc(cc3)N2CCCCC2)=[NH+]C(C)CC)ccc(c1)N1CCCCC1.S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Fluorescent amino- and thiopyronin dyes.
Authors of publication	Wu, Liangxing; Burgess, Kevin
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	9
Pages of publication	1779 - 1782
a	12.252 ± 0.0019 Å
b	14.376 ± 0.002 Å
c	16.502 ± 0.003 Å
α	90°
β	106.676 ± 0.002°
γ	90°
Cell volume	2784.3 ± 0.8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.2285
Weighted residual factors for all reflections included in the refinement	0.2543
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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.	1504664.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504664.cif
42269	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504664 via cif-deposit CGI script.	1504664.cif