Crystallography Open Database

Information card for entry 1512050

1512049 << 1512050 >> 1512051

Preview

Coordinates	1512050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26.25 O6.12
Calculated formula	C21 H26 O6
SMILES	COCO[C@H]1C[C@@H](C(=C)C)[C@H](O)c2ccc(C3=C(C[C@H]4[C@@H]3[C@H]1C(=O)O4)C)o2.COCO[C@@H]1C[C@H](C(=C)C)[C@@H](O)c2ccc(C3=C(C[C@@H]4[C@H]3[C@@H]1C(=O)O4)C)o2
Title of publication	Synthesis of a Highly Functionalized Core of Verrillin
Authors of publication	Saitman, Alec; Theodorakis, Emmanuel A.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	10
Pages of publication	2410
a	39.94 ± 0.008 Å
b	21.107 ± 0.004 Å
c	18.631 ± 0.004 Å
α	90°
β	104.88 ± 0.03°
γ	90°
Cell volume	15179 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1512050.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 {}'	1512050.cif
87192	2013-07-14	cif/ Adding structures of 1512050 via cif-deposit CGI script.	1512050.cif