Crystallography Open Database

Information card for entry 7157312

Preview

Coordinates	7157312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N O2
Calculated formula	C21 H17 N O2
Title of publication	Copper-catalysed synthesis of 3-hydroxyisoindolin-1-ones from benzylcyanide 2-iodobenzamides.
Authors of publication	Kavala, Veerababurao; Wang, Chen-Yu; Wang, Cheng-Chuan; Patil, Prakash Bhimrao; Fang, ChiaChi; Kuo, Chun-Wei; Yao, Ching-Fa
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	5
Pages of publication	988 - 998
a	9.7191 ± 0.0017 Å
b	10.2939 ± 0.0019 Å
c	10.63 ± 0.002 Å
α	61.607 ± 0.006°
β	63.029 ± 0.005°
γ	87.604 ± 0.006°
Cell volume	813.1 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0879
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
249027 (current)	2020-03-05	cif/ Updating files of 7157310, 7157311, 7157312 Original log message: Adding full bibliography for 7157310--7157312.cif.	7157312.cif
246943	2020-01-17	cif/ Adding structures of 7157310, 7157311, 7157312 via cif-deposit CGI script.	7157312.cif