Crystallography Open Database

Information card for entry 1503394

Preview

Coordinates	1503394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N O6
Calculated formula	C17 H19 N O6
SMILES	O=N(=O)c1ccc(cc1)[C@@H]1[C@H](C1)/C(=C\C(=O)OCC)C(=O)OCC.O=N(=O)c1ccc(cc1)[C@H]1[C@@H](C1)/C(=C\C(=O)OCC)C(=O)OCC
Title of publication	Phosphine-mediated stereoselective reductive cyclopropanation of alpha-substituted allenoates with aromatic aldehydes.
Authors of publication	Xu, Silong; Zhou, Lili; Ma, Renqin; Song, Haibin; He, Zhengjie
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	544 - 547
a	6.927 ± 0.0014 Å
b	9.783 ± 0.002 Å
c	12.619 ± 0.003 Å
α	88.48 ± 0.03°
β	89.77 ± 0.03°
γ	75.68 ± 0.03°
Cell volume	828.3 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0963
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1503394.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503394.cif
37267	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503394 via cif-deposit CGI script.	1503394.cif