Crystallography Open Database

Information card for entry 2311495

Preview

Coordinates	2311495.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(2-Acetyl-11-methoxy-5,6-dihydro[1,3]dioxolo[4,5-<i>g</i>]pyrrolo[2,1-<i>a</i>]isoquinolin-1-yl)propan-2-one
Formula	C19 H19 N O5
Calculated formula	C19 H19 N O5
SMILES	c1(c(cn2CCc3cc4OCOc4c(c3c12)OC)C(=O)C)CC(=O)C
Title of publication	A new approach to alkaloid-like systems: synthesis and crystal structure of 1-(2-acetyl-11-meth-oxy-5,6-di-hydro-[1,3]dioxolo[4,5-<i>g</i>]pyrrolo-[2,1-<i>a</i>]isoquinolin-1-yl)propan-2-one.
Authors of publication	Anh, Le Tuan; Titov, Alexander A.; Samavati, Reza; Voskressensky, Leonid G.; Varlamov, Alexey V.; Khrustalev, Victor N.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1732 - 1734
a	7.2782 ± 0.0004 Å
b	14.0016 ± 0.0007 Å
c	15.7852 ± 0.0008 Å
α	90°
β	99.546 ± 0.001°
γ	90°
Cell volume	1586.34 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
245930 (current)	2019-12-25	cif/ Adding structures of 2311495 via cif-deposit CGI script.	2311495.cif