Crystallography Open Database

Information card for entry 4106357

Preview

Coordinates	4106357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 N4 O7
Calculated formula	C30 H26 N4 O5
SMILES	O=C1N(C(=O)c2c1cccc2)CCc1c2ccccc2[nH]c1C1=Nc2c(C1(O)CCNC=O)ccc(OC)c2
Title of publication	Total Synthesis of (\±)-Trigonoliimine C via Oxidative Rearrangement of an Unsymmetrical Bis-Tryptamine
Authors of publication	Xiangbing Qi; Hongli Bao; Uttam K. Tambar
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	10050 - 10053
a	9.5376 ± 0.0012 Å
b	14.4981 ± 0.0015 Å
c	19.919 ± 0.002 Å
α	90°
β	95.283 ± 0.003°
γ	90°
Cell volume	2742.6 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1832
Weighted residual factors for all reflections included in the refinement	0.1941
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71074 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106357.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106357.cif
53157	2012-04-18	cif/ Adding structures of 4106357 via cif-deposit CGI script.	4106357.cif