Crystallography Open Database

Information card for entry 7219550

7219549 << 7219550 >> 7219551

Preview

Coordinates	7219550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 F N5 O S
Calculated formula	C20 H18 F N5 O S
SMILES	O(c1nc(c2c(SC)nn(c2n1)c1ccccc1)Nc1ccc(F)cc1)CC
Title of publication	Tunable Regioselective Synthesis of Pyrazolo[3,4-d]pyrimidine Derivatives via Aza-Wittig Cyclization and Dimroth-type rearrangement
Authors of publication	Wang, Tao; Xiong, Jun; Wang, Wenjuan; Li, Rou; Tang, Xiaoli; Xiong, Fei
Journal of publication	RSC Adv.
Year of publication	2015
a	20.583 ± 0.003 Å
b	15.434 ± 0.003 Å
c	13.875 ± 0.002 Å
α	90°
β	121.671 ± 0.002°
γ	90°
Cell volume	3751.4 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1714
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7219550.cif
131823	2015-02-13	cif/ Adding structures of 7219549, 7219550 via cif-deposit CGI script.	7219550.cif