Crystallography Open Database

Information card for entry 1503714

Preview

Coordinates	1503714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H44 O8
Calculated formula	C30 H44 O8
SMILES	O=C(OC)C(CC1=C2[C@@H](CCCCC1)[C@H]1C2=C(CCCCC1)CC(C)(C(=O)OC)C(=O)OC)(C)C(=O)OC.O=C(OC)C(CC1=C2[C@H](CCCCC1)[C@@H]1C2=C(CCCCC1)CC(C)(C(=O)OC)C(=O)OC)(C)C(=O)OC
Title of publication	Palladium-catalyzed synthesis of endocyclic allenes and their application in stereoselective [2 + 2]cycloaddition with ketenes.
Authors of publication	Ogasawara, Masamichi; Okada, Atsushi; Nakajima, Kiyohiko; Takahashi, Tamotsu
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	177 - 180
a	11.1848 ± 0.0011 Å
b	15.5317 ± 0.0017 Å
c	9.8946 ± 0.0012 Å
α	107.144 ± 0.009°
β	114.059 ± 0.008°
γ	71.183 ± 0.008°
Cell volume	1458.9 ± 0.3 Å³
Cell temperature	298.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.355
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503714.cif
131189	2015-02-05	cif/1/50/ (antanas@tasmanijos-velnias) Remocing extra characters from '_geom_contact' loop entries in CIF 1503714.	1503714.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503714.cif
39013	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503714 via cif-deposit CGI script.	1503714.cif