Crystallography Open Database

Information card for entry 1503380

Preview

Coordinates	1503380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N2 O6
Calculated formula	C15 H12 N2 O6
SMILES	O=C1OC[C@H](N2C(=O)c3ccccc3C2=O)C[C@H]2[C@]1(N(=O)=O)C2.O=C1OC[C@@H](N2C(=O)c3ccccc3C2=O)C[C@@H]2[C@@]1(N(=O)=O)C2
Title of publication	Formal synthesis of belactosin A and hormaomycin via a diastereoselective intramolecular cyclopropanation of an alpha-nitro diazoester.
Authors of publication	Vanier, Sébastien F; Larouche, Guillaume; Wurz, Ryan P.; Charette, André B
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	672 - 675
a	6.6993 ± 0.0002 Å
b	8.1796 ± 0.0002 Å
c	13.0249 ± 0.0004 Å
α	76.378 ± 0.001°
β	78.068 ± 0.001°
γ	80.066 ± 0.002°
Cell volume	672.89 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1503380.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503380.cif
37254	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503380 via cif-deposit CGI script.	1503380.cif