Crystallography Open Database

Information card for entry 1517440

Preview

Coordinates	1517440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O3
Calculated formula	C12 H14 O3
SMILES	O=C1O[C@@H]2[C@@H]([C@@H]3[C@@](C=CC3=O)(CC2)C)C1.O=C1O[C@H]2[C@H]([C@H]3[C@](C=CC3=O)(CC2)C)C1
Title of publication	Total Synthesis of Aplykurodinone-1.
Authors of publication	Liu, Gang; Mei, Guangjian; Chen, Runwen; Yuan, Haina; Yang, Zhen; Li, Chuang-Chuang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4380
a	10.1115 ± 0.0002 Å
b	9.668 ± 0.0002 Å
c	10.4467 ± 0.0007 Å
α	90°
β	100.429 ± 0.007°
γ	90°
Cell volume	1004.38 ± 0.08 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0538
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
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.	1517440.cif
123140	2014-09-06	cif/ Updating files of 1517440 Original log message: Adding full bibliography for 1517440.cif.	1517440.cif
122513	2014-08-26	cif/ Adding structures of 1517440 via cif-deposit CGI script.	1517440.cif