Crystallography Open Database

Information card for entry 4109507

Preview

Coordinates	4109507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O3
Calculated formula	C21 H23 N O3
SMILES	c1ccccc1[C@@]1([C@H]2O[C@H](CC2)CNC(=O)[C@H](c2cccc1c2)C)O
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	7.572 ± 0.005 Å
b	10.001 ± 0.005 Å
c	11.441 ± 0.005 Å
α	90 ± 0.005°
β	101.246 ± 0.005°
γ	90 ± 0.005°
Cell volume	849.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	120 ± 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	0.033
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109507.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109507.cif
58284	2012-05-28	cif/ Adding structures of 4109507 via cif-deposit CGI script.	4109507.cif