Crystallography Open Database

Information card for entry 4109867

Preview

Coordinates	4109867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O7
Calculated formula	C14 H13 N O7
SMILES	O=N(=O)c1ccc(cc1)/C=C(C(C(=O)OC)C(=O)OC)/C=O
Title of publication	Organocatalytic Enantioselective Cascade Michael-Alkylation Reactions: Synthesis of Chiral Cyclopropanes and Investigation of Unexpected Organocatalyzed Stereoselective Ring Opening of Cyclopropanes
Authors of publication	Hexin Xie; Liansuo Zu; Hao Li; Jian Wang; Wei Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10886 - 10894
a	8.9216 ± 0.0008 Å
b	6.9662 ± 0.0006 Å
c	11.5578 ± 0.001 Å
α	90°
β	99.224 ± 0.004°
γ	90°
Cell volume	709.02 ± 0.11 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
178844 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98.	4109867.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109867.cif
58645	2012-05-29	cif/ Adding structures of 4109867 via cif-deposit CGI script.	4109867.cif