Crystallography Open Database

Information card for entry 1554863

Preview

Coordinates	1554863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H7 F3 N2 O2
Calculated formula	C11 H7 F3 N2 O2
SMILES	O=C(c1[nH]nc(c1)C(F)(F)F)c1c(O)cccc1
Title of publication	Silver-mediated synthesis of novel 3-CF3/CN/phosphonate-substituted pyrazoles as pyrrolomycin analogues from 3-formylchromones and diazo compounds
Authors of publication	Peng, Xiaofeng; Zhang, Xiaofei; Li, Shunyao; Lu, Yunfu; Lan, Lefu; Yang, Chunhao
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	11
Pages of publication	1775
a	5.41 ± 0.002 Å
b	17.433 ± 0.007 Å
c	11.237 ± 0.004 Å
α	90°
β	93.29 ± 0.007°
γ	90°
Cell volume	1058 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.1046
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
238160 (current)	2019-11-24	cif/ Adding structures of 1554863 via cif-deposit CGI script.	1554863.cif