Crystallography Open Database

Information card for entry 1503965

Preview

Coordinates	1503965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O2
Calculated formula	C14 H17 N O2
SMILES	N12C(=O)C[C@H](c3ccc(OC)cc3)[C@@H]2CCC1
Title of publication	Rhodium-catalyzed 1,4-additions to enantiopure acceptors: asymmetric synthesis of functionalized pyrrolizidinones.
Authors of publication	Zoute, Ludivine; Kociok-Köhn, Gabriele; Frost, Christopher G.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2491 - 2494
a	9.7999 ± 0.0001 Å
b	10.2406 ± 0.0001 Å
c	11.7764 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1181.84 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1503965.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503965.cif
39222	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503965 via cif-deposit CGI script.	1503965.cif