Crystallography Open Database

Information card for entry 1504931

Preview

Coordinates	1504931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N2 O5
Calculated formula	C26 H26 N2 O5
SMILES	c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C(=C\OC)\CCCN1[C@@H]2C(=O)OC)c1ccccc1.c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(C(=C\OC)\CCCN1[C@H]2C(=O)OC)c1ccccc1
Title of publication	A versatile cascade of intramolecular Vilsmeier-Haack and azomethine ylide 1,3-dipolar cycloaddition toward tricyclic cores of alkaloids.
Authors of publication	Lévesque, François; Bélanger, Guillaume
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	4939 - 4942
a	10.067 ± 0.004 Å
b	10.196 ± 0.004 Å
c	22.015 ± 0.017 Å
α	90°
β	100.78 ± 0.05°
γ	90°
Cell volume	2220 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2218
Residual factor for significantly intense reflections	0.0929
Weighted residual factors for significantly intense reflections	0.2222
Weighted residual factors for all reflections included in the refinement	0.2776
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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.	1504931.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504931.cif
42474	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504931 via cif-deposit CGI script.	1504931.cif