Crystallography Open Database

Information card for entry 1502086

1502085 << 1502086 >> 1502087

Preview

Coordinates	1502086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 O
Calculated formula	C18 H26 O
SMILES	O=C1CC[C@@H](CC[C@H]1c1ccc(cc1)C)C(C)(C)C.O=C1CC[C@H](CC[C@@H]1c1ccc(cc1)C)C(C)(C)C
Title of publication	An enantioselective synthesis of 2-aryl cycloalkanones by Sc-catalyzed carbon insertion.
Authors of publication	Rendina, Victor L.; Moebius, David C.; Kingsbury, Jason S.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	8
Pages of publication	2004 - 2007
a	19.6684 ± 0.0017 Å
b	6.0152 ± 0.0005 Å
c	26.14 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3092.6 ± 0.4 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1502086.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	1502086.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502086.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502086.cif
35412	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502086 via cif-deposit CGI script.	1502086.cif