Crystallography Open Database

Information card for entry 7231899

7231898 << 7231899 >> 7231900

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Coordinates	7231899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N2
Calculated formula	C17 H14 N2
Title of publication	Catalyst-free ambient temperature synthesis of isoquinoline-fused benzimidazoles from 2-alkynylbenzaldehydes via alkyne hydroamination
Authors of publication	Mishra, Manisha; Twardy, Dylan; Ellstrom, Clifford; Wheeler, Kraig A.; Dembinski, Roman; Török, Béla
Journal of publication	Green Chemistry
Year of publication	2019
Journal volume	21
Journal issue	1
Pages of publication	99
a	13.2669 ± 0.0008 Å
b	11.5841 ± 0.0007 Å
c	16.4623 ± 0.0011 Å
α	90°
β	100.794 ± 0.004°
γ	90°
Cell volume	2485.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.1097
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.2373
Weighted residual factors for all reflections included in the refinement	0.2635
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
224598 (current)	2019-11-08	cif/ Updating files of 7231898, 7231899 Original log message: Adding full bibliography for 7231898--7231899.cif.	7231899.cif
212236	2018-11-29	cif/ Adding structures of 7231898, 7231899 via cif-deposit CGI script.	7231899.cif