Crystallography Open Database

Information card for entry 4105664

Preview

Coordinates	4105664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 N3
Calculated formula	C28 H25 N3
SMILES	N1(N(C2N(CCc3c2cccc3)c2ccccc2C1)c1ccccc1)c1ccccc1
Title of publication	Redox-Neutral Indole Annulation Cascades
Authors of publication	Michael C. Haibach; Indubhusan Deb; Chandra Kanta De; Daniel Seidel
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	2100 - 2103
a	13.0601 ± 0.0009 Å
b	19.0376 ± 0.0013 Å
c	8.2253 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2045.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178802 (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 4/10/56.	4105664.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105664.cif
52425	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105664 via cif-deposit CGI script.	4105664.cif