Crystallography Open Database

Information card for entry 1502112

Preview

Coordinates	1502112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 O2
Calculated formula	C12 H20 O2
SMILES	C1(=O)CCC[C@@]2([C@@H](CC[C@H](C1)C)O2)C
Title of publication	Total synthesis and biological evaluation of (-)-9-deoxy-englerin A.
Authors of publication	Ushakov, Dmitry B.; Navickas, Vaidotas; Ströbele, Markus; Maichle-Mössmer, Cäcilia; Sasse, Florenz; Maier, Martin E.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	8
Pages of publication	2090 - 2093
a	7.5572 ± 0.0008 Å
b	8.5747 ± 0.0009 Å
c	17.595 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1140.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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 all reflections	0.0559
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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.	1502112.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502112.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502112.cif
35434	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502112 via cif-deposit CGI script.	1502112.cif