Crystallography Open Database

Information card for entry 1504553

Preview

Coordinates	1504553.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	07221
Formula	C16 H17 N O3
Calculated formula	C16 H17 N O3
SMILES	O=C1OC[C@H](N1[C@]12C[C@H]1CCCC2=O)c1ccccc1
Title of publication	Reactive intermediates from DMDO oxidation of ynamides. Trapping of a de novo chiral push-pull carbene via cyclopropanation.
Authors of publication	Al-Rashid, Ziyad F; Hsung, Richard P.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	4
Pages of publication	661 - 663
a	10.2183 ± 0.0009 Å
b	10.4772 ± 0.0009 Å
c	12.5802 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1346.8 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0323
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1504553.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504553.cif
42167	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504553 via cif-deposit CGI script.	1504553.cif