Crystallography Open Database

Information card for entry 4114635

Preview

Coordinates	4114635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Cl N O S
Calculated formula	C26 H24 Cl N O S
SMILES	s1c2c(COC[C@@H](N(Cc3c2cccc3)C)Cc2ccccc2)c2cc(Cl)ccc12
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	5.2688 ± 0.0003 Å
b	21.7645 ± 0.0012 Å
c	9.7497 ± 0.0006 Å
α	90°
β	93.748 ± 0.001°
γ	90°
Cell volume	1115.63 ± 0.11 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4114635.html