Crystallography Open Database

Information card for entry 4114629

Preview

Structure parameters

Formula	C26 H34 N O3
Calculated formula	C26 H34 N O3
SMILES	O1Cc2c(c3c(CN([C@H](C1)CC1CCCCC1)C)cc(OC)c(OC)c3)cccc2
Title of publication	Diversity-Oriented Synthesis of Biaryl-Containing Medium Rings Using a One Bead/One Stock Solution Platform
Authors of publication	David R. Spring; Shyam Krishnan; Helen E. Blackwell; Stuart L. Schreiber
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	1354 - 1363
a	9.4494 ± 0.0009 Å
b	9.702 ± 0.001 Å
c	13.061 ± 0.001 Å
α	90°
β	110.371 ± 0.002°
γ	90°
Cell volume	1122.52 ± 0.18 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4114629.cif
178917	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/46.	4114629.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114629.cif
67961	2012-10-09	cif/ Adding structures of 4114629 via cif-deposit CGI script.	4114629.cif