Crystallography Open Database

Information card for entry 7156916

Preview

Coordinates	7156916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N3 O
Calculated formula	C21 H21 N3 O
Title of publication	Iridium-catalyzed intramolecular enantioselective allylation of quinazolin-4(3H)-one derivatives.
Authors of publication	Peng, Fei; Tian, Hua; Zhang, Pengxiang; Yang, Haijun; Fu, Hua
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	26
Pages of publication	6461 - 6464
a	9.1516 ± 0.0002 Å
b	5.26734 ± 0.00013 Å
c	17.986 ± 0.0004 Å
α	90°
β	94.683 ± 0.002°
γ	90°
Cell volume	864.11 ± 0.03 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225121 (current)	2019-11-08	cif/ Updating files of 7156916 Original log message: Adding full bibliography for 7156916.cif.	7156916.cif
216043	2019-06-18	cif/ Adding structures of 7156916 via cif-deposit CGI script.	7156916.cif