Crystallography Open Database

Information card for entry 1503734

Preview

Coordinates	1503734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Br O6
Calculated formula	C22 H24 Br O6
SMILES	Brc1ccc(C(=O)O[C@@H]2O[C@H]3[C@@H]4CC(C[C@@H]4[C@@]2([C@@H]2[C@@]3(O)COC2=O)C)(C)C)cc1
Title of publication	Clavicorolides A and B, sesquiterpenoids from the fermentation products of edible fungus Clavicorona pyxidata.
Authors of publication	Zheng, Yongbiao; Shen, Yuemao
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	109 - 112
a	7.6492 ± 0.0018 Å
b	11.685 ± 0.003 Å
c	23.902 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2136.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0821
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1503734.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 {}'	1503734.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503734.cif
39032	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503734 via cif-deposit CGI script.	1503734.cif