Crystallography Open Database

Information card for entry 4026591

Preview

Coordinates	4026591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N O5
Calculated formula	C15 H17 N O5
SMILES	O(c1c(N(=O)=O)c(ccc1)/C=C/C(=C\C)C(=O)OCC)C
Title of publication	PBu3-Mediated Vinylogous Wittig Reaction of α-Methyl Allenoates with Aldehydes and Mechanistic Investigations
Authors of publication	Silong Xu; Rongshun Chen; Zhengjie He
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7528 - 7538
a	28.261 ± 0.004 Å
b	7.783 ± 0.001 Å
c	13.361 ± 0.002 Å
α	90°
β	102.794 ± 0.005°
γ	90°
Cell volume	2865.9 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026591.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026591.cif
39693	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026591 via cif-deposit CGI script.	4026591.cif