Crystallography Open Database

Information card for entry 1504279

Preview

Coordinates	1504279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 O2
Calculated formula	C15 H20 O2
SMILES	O=C(O)C[C@@]12[C@@H]3C[C@H]4[C@@H](C(=C)CC3)CC[C@@]14C2
Title of publication	Total syntheses of (+)-echinopine A and B: determination of absolute stereochemistry.
Authors of publication	Magauer, Thomas; Mulzer, Johann; Tiefenbacher, Konrad
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	22
Pages of publication	5306 - 5309
a	7.68 ± 0.003 Å
b	7.68 ± 0.003 Å
c	37.274 ± 0.019 Å
α	90°
β	90°
γ	120°
Cell volume	1904 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1504279.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504279.cif
39567	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504279 via cif-deposit CGI script.	1504279.cif