Crystallography Open Database

Information card for entry 2311471

Preview

Coordinates	2311471.cif
Original IUCr paper	HTML

Structure parameters

Formula	C20 H22 N2 O2
Calculated formula	C20 H22 N2 O2
SMILES	N1C2=C([C@H]3C[C@@H]4N(CC[C@]24c2ccccc12)C/C3=C/C)C(=O)OC
Title of publication	Crystal structure of akuammicine, an indole alkaloid from <i>Catharanthus roseus</i>.
Authors of publication	Yahyazadeh, Mahdi; Jerz, Gerold; Selmar, Dirk; Winterhalter, Peter; Jones, Peter G.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1658 - 1661
a	7.475 ± 0.0007 Å
b	7.7067 ± 0.0006 Å
c	14.6585 ± 0.0009 Å
α	104.696 ± 0.006°
β	92.637 ± 0.006°
γ	94.548 ± 0.007°
Cell volume	812.33 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
245908 (current)	2019-12-25	cif/ Adding structures of 2311471 via cif-deposit CGI script.	2311471.cif