Crystallography Open Database

Information card for entry 1503810

Preview

Coordinates	1503810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O3
Calculated formula	C16 H18 N2 O3
SMILES	N1C(=O)C[C@H]1[C@@H]1C=C[C@H](N(O)C(=O)Cc2ccccc2)C1.N1C(=O)C[C@@H]1[C@H]1C=C[C@@H](N(O)C(=O)Cc2ccccc2)C1
Title of publication	Pd(0)/InI-mediated allylic additions to 4-acetoxy-2-azetidinone: new route to highly functionalized carbocyclic scaffolds.
Authors of publication	Cesario, Cara; Miller, Marvin J.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1293 - 1295
a	27.4692 ± 0.0016 Å
b	5.0982 ± 0.0003 Å
c	9.8276 ± 0.0006 Å
α	90°
β	95.032 ± 0.004°
γ	90°
Cell volume	1370.99 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1503810.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503810.cif
39100	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503810 via cif-deposit CGI script.	1503810.cif