Crystallography Open Database

Information card for entry 4116598

Preview

Coordinates	4116598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 N O5
Calculated formula	C18 H23 N O5
SMILES	O1C(=O)CC[C@H]2O[C@@H]2CCC(=O)N[C@H]([C@@H]1c1ccccc1)COC
Title of publication	A Strategy for Macrocyclic Ring Closure and Functionalization Aimed toward Split-Pool Syntheses
Authors of publication	Daesung Lee; Jason K. Sello; Stuart L. Schreiber
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	10648 - 10649
a	7.958 ± 0.0004 Å
b	9.2646 ± 0.0005 Å
c	25.971 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1914.78 ± 0.16 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178936 (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 4/11/65.	4116598.cif
72724	2013-01-26	cif/ Adding structures of 4116598 via cif-deposit CGI script.	4116598.cif