Crystallography Open Database

Information card for entry 7157692

Preview

Coordinates	7157692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 F2 N2
Calculated formula	C20 H12 F2 N2
SMILES	Fc1c(c2nc3ccccc3c(n2)c2ccccc2)c(F)ccc1
Title of publication	TMSOTf-catalyzed synthesis of substituted quinazolines using hexamethyldisilazane as a nitrogen source under neat and microwave irradiation conditions.
Authors of publication	Chan, Chieh-Kai; Lai, Chien-Yu; Wang, Cheng-Chung
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	36
Pages of publication	7201 - 7212
a	7.8602 ± 0.0002 Å
b	8.983 ± 0.0002 Å
c	11.3189 ± 0.0003 Å
α	94.775 ± 0.001°
β	108.443 ± 0.001°
γ	100.754 ± 0.001°
Cell volume	736.11 ± 0.03 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
258972 (current)	2020-11-06	cif/ Updating files of 7157689, 7157690, 7157691, 7157692, 7157693, 7157694 Original log message: Adding full bibliography for 7157689--7157694.cif.	7157692.cif
255820	2020-09-03	cif/ Adding structures of 7157689, 7157690, 7157691, 7157692, 7157693, 7157694 via cif-deposit CGI script.	7157692.cif