Crystallography Open Database

Information card for entry 1512061

1512060 << 1512061 >> 1512062

Preview

Coordinates	1512061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H44 N2 O11 S
Calculated formula	C38 H44 N2 O11 S
SMILES	S(=O)(=O)([C@@]12[C@H](C[C@H]3N([C@@H](Cc4c5ccccc5n(c34)C(=O)OC(C)(C)C)COC(=O)OC(C)(C)C)C2=O)C(=C(O)CC1)C(=O)OC)c1ccccc1
Title of publication	Preparation and Double Michael Addition Reactions of a Synthetic Equivalent of the Nazarov Reagent
Authors of publication	Amat, Mercedes; Arioli, Federica; Pérez, Maria; Molins, Elies; Bosch, Joan
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	10
Pages of publication	2470
a	12.404 ± 0.007 Å
b	15.975 ± 0.008 Å
c	19.814 ± 0.007 Å
α	90°
β	107.76 ± 0.04°
γ	90°
Cell volume	3739 ± 3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1151
Residual factor for significantly intense reflections	0.0905
Weighted residual factors for significantly intense reflections	0.2586
Weighted residual factors for all reflections included in the refinement	0.2782
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512061.cif
87203	2013-07-14	cif/ Adding structures of 1512061 via cif-deposit CGI script.	1512061.cif