Crystallography Open Database

Information card for entry 1503433

Preview

Coordinates	1503433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O4
Calculated formula	C19 H17 N O4
SMILES	O(C(=O)/C(=C/c1ccccc1)/C=C/c1cccc(N(=O)=O)c1)CC
Title of publication	Wittig olefination between phosphine, aldehyde, and allylic carbonate: a general method for stereoselective synthesis of trisubstituted 1,3-dienes with highly variable substituents.
Authors of publication	Zhou, Rong; Wang, Chunzhang; Song, Haibin; He, Zhengjie
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	976 - 979
a	16.035 ± 0.003 Å
b	13.589 ± 0.003 Å
c	7.4609 ± 0.0015 Å
α	90°
β	93.89 ± 0.03°
γ	90°
Cell volume	1622 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1503433.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503433.cif
37304	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503433 via cif-deposit CGI script.	1503433.cif