Crystallography Open Database

Information card for entry 1503412

Preview

Coordinates	1503412.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	09166a
Formula	C27 H30 N2 O4 S
Calculated formula	C27 H30 N2 O4 S
SMILES	S(=O)(=O)(N1C[C@@H]2C3[C@H](C1)CC(C2)C(=C3)N1C(=O)OC[C@H]1Cc1ccccc1)c1ccc(cc1)C
Title of publication	Torquoselective ring closures of chiral amido trienes derived from allenamides. A tandem allene isomerization-pericyclic ring-closure-intramolecular Diels-Alder cycloaddition.
Authors of publication	Hayashi, Ryuji; Feltenberger, John B.; Hsung, Richard P.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1152 - 1155
a	6.3398 ± 0.0007 Å
b	10.8464 ± 0.0013 Å
c	34.702 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2386.2 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1503412.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503412.cif
37284	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503412 via cif-deposit CGI script.	1503412.cif