Crystallography Open Database

Information card for entry 7157689

Preview

Coordinates	7157689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N2 O
Calculated formula	C21 H16 N2 O
SMILES	O(c1ccc(c2nc(c3ccccc3n2)c2ccccc2)cc1)C
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	14.6384 ± 0.0003 Å
b	6.909 ± 0.0001 Å
c	30.7229 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3107.21 ± 0.11 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7157689.cif
255820	2020-09-03	cif/ Adding structures of 7157689, 7157690, 7157691, 7157692, 7157693, 7157694 via cif-deposit CGI script.	7157689.cif