Crystallography Open Database

Information card for entry 4028718

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Structure parameters

Common name	3aa
Formula	C19 H16 N2 O
Calculated formula	C19 H16 N2 O
SMILES	O=C1N2C(c3[nH]c4c(cccc4)c3CC2)(c2c1cccc2)C
Title of publication	Gold(I)-Catalyzed Cascade Approach for the Synthesis of Tryptamine-Based Polycyclic Privileged Scaffolds as α1-Adrenergic Receptor Antagonists
Authors of publication	Zeng Li; Jing Li; Nan Yang; Ying Chen; Yu Zhou; Xun Ji; Lei Zhang; Jinfang Wang; Xin Xie; Hong Liu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10802 - 10811
a	14.0247 ± 0.0006 Å
b	7.4097 ± 0.0003 Å
c	14.5049 ± 0.0007 Å
α	90°
β	94.837 ± 0.003°
γ	90°
Cell volume	1501.96 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1016
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028718.cif
178466	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028718.cif
94964	2014-01-28	cif/ Adding structures of 4028718 via cif-deposit CGI script.	4028718.cif