Crystallography Open Database

Information card for entry 4121909

4121908 << 4121909 >> 4121910

Preview

Coordinates	4121909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 O2
Calculated formula	C21 H22 O2
SMILES	[C@]12([C@H]3c4ccccc4[C@H](C[C@]3(CO2)C)O1)c1cc(cc(c1)C)C.[C@@]12([C@@H]3c4ccccc4[C@@H](C[C@@]3(CO2)C)O1)c1cc(cc(c1)C)C
Title of publication	Stereocontrolled synthesis of complicated oxacyclic compounds via platinum-catalyzed [4 + 2]-cycloadditions and annulations of enynals with allylic alcohols.
Authors of publication	Hsu, Yu-Chia; Ting, Chun-Ming; Liu, Rai-Shung
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Journal issue	6
Pages of publication	2090 - 2091
a	11.3854 ± 0.0012 Å
b	10.5567 ± 0.0012 Å
c	28.68 ± 0.003 Å
α	90°
β	99.251 ± 0.003°
γ	90°
Cell volume	3402.3 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.3033
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1922
Weighted residual factors for all reflections included in the refinement	0.3393
Goodness-of-fit parameter for all reflections included in the refinement	0.915
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4103933
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	4121909.cif
179021	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19.	4121909.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4121909.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 {}'	4121909.cif
114787	2014-05-29	cif/ Adding structures of 4121909 via cif-deposit CGI script.	4121909.cif