Crystallography Open Database

Information card for entry 1507577

Preview

Coordinates	1507577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 O
Calculated formula	C15 H24 O
SMILES	O=C1C(CCCC(=CCC(C=C1)(C)C)C)C
Title of publication	Total synthesis of the terpenoid buddledone a: 11-membered ring-closing metathesis.
Authors of publication	Cai, Zhengxin; Yongpruksa, Nattawut; Harmata, Michael
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	1661 - 1663
a	6.0569 ± 0.0006 Å
b	12.7912 ± 0.0012 Å
c	17.5238 ± 0.0016 Å
α	90°
β	96.253 ± 0.001°
γ	90°
Cell volume	1349.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.057
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1507577.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507577.cif
57534	2012-05-18	cif/ Adding structures of 1507577 via cif-deposit CGI script.	1507577.cif