Crystallography Open Database

Information card for entry 4109510

Preview

Coordinates	4109510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 Cl2 N O4
Calculated formula	C28 H29 Cl2 N O4
SMILES	[C@@]1([C@@H](NC(=O)COC(=O)[C@H](c2cc1ccc2)C)[C@H](C)c1ccccc1)(O)c1ccccc1.C(Cl)Cl
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	11.4707 ± 0.0005 Å
b	11.4707 ± 0.0005 Å
c	19.7124 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2593.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	4109510.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109510.cif
58287	2012-05-28	cif/ Adding structures of 4109510 via cif-deposit CGI script.	4109510.cif