Crystallography Open Database

Information card for entry 1503981

Preview

Coordinates	1503981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 O6
Calculated formula	C18 H16 N2 O6
SMILES	C1(=O)C=CC2(C=C1)C(C(=O)N2Cc1cccc(c1)N(=O)=O)C(=O)OCC
Title of publication	Oxidative carbon-carbon bond formation in the synthesis of bioactive spiro beta-lactams.
Authors of publication	Liang, Jixuan; Chen, Jingbo; Du, Fengxiang; Zeng, Xianghui; Li, Liang; Zhang, Hongbin
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2820 - 2823
a	9.6009 ± 0.0018 Å
b	9.9357 ± 0.0019 Å
c	10.035 ± 0.0019 Å
α	95.531 ± 0.002°
β	96.755 ± 0.003°
γ	110.311 ± 0.002°
Cell volume	881.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1399
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	1503981.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503981.cif
39238	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503981 via cif-deposit CGI script.	1503981.cif