Crystallography Open Database

Information card for entry 4035834

Preview

Coordinates	4035834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 F2 N3 O3
Calculated formula	C15 H13 F2 N3 O3
SMILES	FC(F)c1nn2c(c1C(=O)OCC)c1c(n(c2=O)C)cccc1
Title of publication	A Protocol for the Synthesis of CF<sub>2</sub>H-Containing Pyrazolo[1,5- c]quinazolines from 3-Ylideneoxindoles and in Situ Generated CF<sub>2</sub>HCHN<sub>2</sub>.
Authors of publication	Han, Wen-Yong; Wang, Jian-Shu; Zhao, Jia; Long, Lin; Cui, Bao-Dong; Wan, Nan-Wei; Chen, Yong-Zheng
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6556 - 6565
a	11.2544 ± 0.0015 Å
b	17.5322 ± 0.0014 Å
c	7.5684 ± 0.001 Å
α	90°
β	108.024 ± 0.013°
γ	90°
Cell volume	1420.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
227256 (current)	2019-11-11	cif/ Adding structures of 4035834 via cif-deposit CGI script.	4035834.cif