Crystallography Open Database

Information card for entry 2242376

Preview

Coordinates	2242376.cif
Structure factors	2242376.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Dimethyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexahydroazonino[5,6-<i>b</i>]indole-2,3-dicarboxylate
Formula	C20 H23 F N2 O4
Calculated formula	C20 H23 F N2 O4
SMILES	Fc1ccc2[nH]c3CCCN(C(=C(Cc3c2c1)C(=O)OC)C(=O)OC)CC
Title of publication	Design of new anti-Alzheimer drugs: ring-expansion synthesis and synchrotron X-ray diffraction study of dimethyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexahydroazonino[5,6-<i>b</i>]indole-2,3-dicarboxylate
Authors of publication	Toze, Flavien A. A.; Listratova, Anna V.; Voskressensky, Leonid G.; Chernikova, Natalia Yu.; Lobanov, Nikolai N.; Bilyachenko, Alexey N.; Dorovatovskii, Pavel V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	3
Pages of publication	298 - 301
a	8.4632 ± 0.0017 Å
b	10.993 ± 0.002 Å
c	20.52 ± 0.004 Å
α	90°
β	99.6 ± 0.03°
γ	90°
Cell volume	1882.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1046
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.9699 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
206299 (current)	2018-02-08	cif/ hkl/ Adding structures of 2242376 via cif-deposit CGI script.	2242376.cif 2242376.hkl