Crystallography Open Database

Information card for entry 1504584

Preview

Coordinates	1504584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 O3
Calculated formula	C13 H18 O3
SMILES	O1[C@H]2C(=C(C1=O)C)CC[C@@](O)([C@H](C2)C)C=C
Title of publication	Total synthesis of (+)- and (-)-sundiversifolide via intramolecular acylation and determination of the absolute configuration.
Authors of publication	Ohtsuki, Keiko; Matsuo, Kazumasa; Yoshikawa, Takashi; Moriya, Chihiro; Tomita-Yokotani, Kaori; Shishido, Kozo; Shindo, Mitsuru
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	6
Pages of publication	1247 - 1250
a	9.0773 ± 0.0013 Å
b	10.2119 ± 0.0014 Å
c	12.5888 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1166.9 ± 0.3 Å³
Cell temperature	123.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	1.54187 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.	1504584.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504584.cif
42197	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504584 via cif-deposit CGI script.	1504584.cif