Crystallography Open Database

Information card for entry 4109511

Preview

Coordinates	4109511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N O4
Calculated formula	C27 H27 N O4
SMILES	C[C@@H]1C(=O)OCC(=O)N[C@@H]([C@@](c2cc1ccc2)(O)c1ccccc1)[C@H](C)c1ccccc1
Title of publication	Triplet Reactivity and Regio-/Stereoselectivity in the Macrocyclization of Diastereomeric Ketoprofen-Quencher Conjugates via Remote Hydrogen Abstractions
Authors of publication	Sergio Abad; Francisco Boscá; Luis R. Domingo; Salvador Gil; Uwe Pischel; Miguel A. Miranda
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7407 - 7420
a	12.3586 ± 0.0019 Å
b	5.6122 ± 0.0006 Å
c	16.2206 ± 0.0023 Å
α	90°
β	98.289 ± 0.009°
γ	90°
Cell volume	1113.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0889
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178841 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/95.	4109511.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109511.cif
58288	2012-05-28	cif/ Adding structures of 4109511 via cif-deposit CGI script.	4109511.cif