Crystallography Open Database

Information card for entry 4116597

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Structure parameters

Formula	C16 H18 N O3
Calculated formula	C16 H18 N O3
SMILES	O1CCCC=CCCC(=O)N[C@H](C1=O)c1ccccc1
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	5.1736 ± 0.0002 Å
b	12.1557 ± 0.0006 Å
c	22.513 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1415.81 ± 0.11 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	0.0936
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	4116597.cif
178936	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.	4116597.cif
72723	2013-01-26	cif/ Adding structures of 4116597 via cif-deposit CGI script.	4116597.cif