Crystallography Open Database

Information card for entry 1503843

Preview

Coordinates	1503843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H39 F3 N2 O3 S
Calculated formula	C29 H39 F3 N2 O3 S
SMILES	S(=O)(=O)(N1CC[C@@H]([C@H]1CON1C(CCCC1(C)C)(C)C)Cc1cc(ccc1)C(F)(F)F)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@H]([C@@H]1CON1C(CCCC1(C)C)(C)C)Cc1cc(ccc1)C(F)(F)F)c1ccc(cc1)C
Title of publication	Diastereoselective pyrrolidine synthesis via copper promoted intramolecular aminooxygenation of alkenes: formal synthesis of (+)-monomorine.
Authors of publication	Paderes, Monissa C.; Chemler, Sherry R.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	9
Pages of publication	1915 - 1918
a	36.619 ± 0.006 Å
b	7.7648 ± 0.0012 Å
c	20.354 ± 0.003 Å
α	90°
β	101.835 ± 0.003°
γ	90°
Cell volume	5664.4 ± 1.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503843.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503843.cif
39132	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503843 via cif-deposit CGI script.	1503843.cif