Crystallography Open Database

Information card for entry 7219549

7219548 << 7219549 >> 7219550

Preview

Coordinates	7219549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 F N5 O S
Calculated formula	C19 H16 F N5 O S
SMILES	S(c1c2c(n(c(OC)nc2n(c2ccccc2)n1)c1ccc(F)cc1)=N)C
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	10.0942 ± 0.0009 Å
b	11.4047 ± 0.0011 Å
c	17.12 ± 0.0016 Å
α	108.243 ± 0.001°
β	95.587 ± 0.001°
γ	98.501 ± 0.001°
Cell volume	1829.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1269
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	7219549.cif
131823	2015-02-13	cif/ Adding structures of 7219549, 7219550 via cif-deposit CGI script.	7219549.cif