Crystallography Open Database

Information card for entry 4114633

Preview

Coordinates	4114633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 N O3
Calculated formula	C21 H27 N O3
SMILES	O1C[C@H](N(Cc2c(c3c(C1)cccc3)cc(OC)c(OC)c2)C)CC
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	8.4524 ± 0.0007 Å
b	8.0786 ± 0.0007 Å
c	13.8705 ± 0.0012 Å
α	90°
β	98.816 ± 0.002°
γ	90°
Cell volume	935.94 ± 0.14 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	0.0412
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178917 (current)	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.	4114633.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114633.cif
67965	2012-10-09	cif/ Adding structures of 4114633 via cif-deposit CGI script.	4114633.cif