Crystallography Open Database

Information card for entry 4516859

Preview

Coordinates	4516859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O3
Calculated formula	C17 H15 N O3
SMILES	O=C1N2[C@](c3c1cccc3)(c1cc(O)c(O)cc1CC2)C
Title of publication	Phenolic Activation in Chiral Brønsted Acid-Catalyzed Intramolecular α-Amidoalkylation Reactions for the Synthesis of Fused Isoquinolines.
Authors of publication	Aranzamendi, Eider; Sotomayor, Nuria; Lete, Esther
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	6
Pages of publication	2706 - 2718
a	7.3415 ± 0.0001 Å
b	10.2832 ± 0.0001 Å
c	17.6002 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1328.71 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.026
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
239598 (current)	2019-11-24	cif/ Adding structures of 4516859 via cif-deposit CGI script.	4516859.cif