Crystallography Open Database

Information card for entry 7155578

Preview

Coordinates	7155578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2.24 H2.15 N0.24 O0.21
Calculated formula	C2.23881 H2.14925 N0.238806 O0.208955
SMILES	[nH]1c2c(c3c1cccc3)CCN1[C@@H]2N2[C@@H](c3[nH]c4c(c3CC2)cccc4)C(=C1CCCC)C(=O)c1ccc(OC)cc1.OC.OC.[nH]1c2c(c3c1cccc3)CCN1[C@H]2N2[C@H](c3[nH]c4c(c3CC2)cccc4)C(=C1CCCC)C(=O)c1ccc(OC)cc1.OC.OC
Title of publication	Catalyst-free Synthesis of Novel Dimeric β-Carboline Derivatives via An Unexpected [2 + 2 + 2] Annulation
Authors of publication	Cui, Hai-Lei; Wang, Jiang-Fang; Zhou, Hai-Lin; You, Xiao-Lin; Jiang, Xiao-Jie
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	13.255 ± 0.002 Å
b	15.682 ± 0.003 Å
c	17.83 ± 0.003 Å
α	87.669 ± 0.01°
β	72.107 ± 0.009°
γ	70.902 ± 0.009°
Cell volume	3325.5 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2105
Residual factor for significantly intense reflections	0.1099
Weighted residual factors for significantly intense reflections	0.2901
Weighted residual factors for all reflections included in the refinement	0.3683
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
195414 (current)	2017-04-13	cif/ Adding structures of 7155578 via cif-deposit CGI script.	7155578.cif