Crystallography Open Database

Information card for entry 1504552

Preview

Coordinates	1504552.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	07029
Formula	C17 H17 N O5
Calculated formula	C17 H17 N O5
SMILES	O=C1OC[C@H](N1[C@@]12C(=O)CC[C@@H]1[C@H]2C(=O)OC)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	9.419 ± 0.002 Å
b	12.174 ± 0.003 Å
c	13.334 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1529 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0332
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	1504552.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504552.cif
42166	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504552 via cif-deposit CGI script.	1504552.cif