Crystallography Open Database

Information card for entry 4105663

Preview

Coordinates	4105663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 N2 O
Calculated formula	C29 H32 N2 O
SMILES	[nH]1c2ccccc2c2c1C1N(c3c(C2)cccc3)CCCc2ccccc12.O(CC)CC
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	10.6479 ± 0.0011 Å
b	10.6812 ± 0.0011 Å
c	20.973 ± 0.002 Å
α	90°
β	99.118 ± 0.002°
γ	90°
Cell volume	2355.2 ± 0.4 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	0.0724
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4105663.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105663.cif
52424	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105663 via cif-deposit CGI script.	4105663.cif