Crystallography Open Database

Information card for entry 1503115

Preview

Coordinates	1503115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 N2 O5
Calculated formula	C24 H30 N2 O5
SMILES	N1(C(=O)[C@H]2C=C([C@@H]3[C@@]([C@@H]1C=C2)(CO)[C@]1([C@H]2C(=O)N([C@@H](C=C(C=31)C)C=C2)C)CO)C)C.O.N1(C(=O)[C@@H]2C=C([C@H]3[C@]([C@H]1C=C2)(CO)[C@@]1([C@@H]2C(=O)N([C@H](C=C(C=31)C)C=C2)C)CO)C)C.O
Title of publication	Enyne [4 + 4] photocycloaddition: bridged 1,2,5-cyclooctatrienes.
Authors of publication	Kulyk, Svitlana; Dougherty, Jr, William G; Kassel, W. Scott; Fleming, Steven A.; Sieburth, Scott McN
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3296 - 3299
a	13.6877 ± 0.001 Å
b	9.8076 ± 0.0007 Å
c	15.7743 ± 0.0011 Å
α	90°
β	90.763 ± 0.003°
γ	90°
Cell volume	2117.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1582
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1503115.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503115.cif
37023	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503115 via cif-deposit CGI script.	1503115.cif