Crystallography Open Database

Information card for entry 7151061

Preview

Coordinates	7151061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 O6
Calculated formula	C19 H28 O6
SMILES	O=C1[C@@]2(C[C@@H](C[C@H](C(=C1)OCC)C2)C(=O)OC(C)(C)C)C(=O)OCC.O=C1[C@]2(C[C@H](C[C@@H](C(=C1)OCC)C2)C(=O)OC(C)(C)C)C(=O)OCC
Title of publication	Stereochemical investigation on the construction of poly-functionalized bicyclo[3.3.1]nonenones by successive Michael reactions of 2-cyclohexenones.
Authors of publication	Takagi, Ryukichi; Miwa, Yukiko; Nerio, Takashi; Inoue, Yuta; Matsumura, Shuji; Ohkata, Katsuo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	2
Pages of publication	286 - 300
a	9.893 ± 0.0003 Å
b	11.174 ± 0.0002 Å
c	19.187 ± 0.0007 Å
α	85.225 ± 0.001°
β	77.416 ± 0.001°
γ	68.107 ± 0.001°
Cell volume	1920.77 ± 0.1 Å³
Cell temperature	273.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.4492
Goodness-of-fit parameter for all reflections included in the refinement	2.132
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7151061.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151061.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151061.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7151061.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151061.cif