Crystallography Open Database

Information card for entry 4035295

Preview

Coordinates	4035295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O
Calculated formula	C14 H14 N2 O
SMILES	O(c1nc(cn2c3ccc(cc3cc12)C)C)C
Title of publication	DBU-Catalyzed Alkyne-Imidate Cyclization toward 1-Alkoxypyrazino[1,2- a]indole Synthesis.
Authors of publication	Festa, Alexey A.; Zalte, Rajesh R.; Golantsov, Nikita E.; Varlamov, Alexey V.; Van der Eycken, Erik V.; Voskressensky, Leonid G.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9305 - 9311
a	18.3046 ± 0.0018 Å
b	13.3125 ± 0.0013 Å
c	4.6946 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1144 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
226759 (current)	2019-11-11	cif/ Adding structures of 4035295 via cif-deposit CGI script.	4035295.cif