Crystallography Open Database

Information card for entry 1516496

Preview

Coordinates	1516496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H13 N5 O9
Calculated formula	C26 H28 N5 O9
SMILES	c1(cc(ccc1N=N[C@@H](C)CC[C@H]1[C@]2(C[C@@H](C[C@]1(C)OC2)OC(=O)c1ccc(cc1)N(=O)=O)C)N(=O)=O)N(=O)=O.c1(cc(ccc1N=N[C@H](C)CC[C@@H]1[C@@]2(C[C@H](C[C@@]1(C)CO2)OC(=O)c1ccc(cc1)N(=O)=O)C)N(=O)=O)N(=O)=O
Title of publication	First total syntheses of (±)-annuionone B and (±)-tanarifuranonol
Authors of publication	Shiao, Hui-Yi; Hsieh, Hsing-Pang; Liao, Chun-Chen
Journal of publication	Organic Letters
Year of publication	2008
Journal volume	10
Journal issue	3
Pages of publication	449 - 452
a	12.316 ± 0.005 Å
b	12.554 ± 0.005 Å
c	17.588 ± 0.007 Å
α	98.282 ± 0.005°
β	94.186 ± 0.005°
γ	97.013 ± 0.005°
Cell volume	2659.5 ± 1.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2462
Residual factor for significantly intense reflections	0.1052
Weighted residual factors for significantly intense reflections	0.258
Weighted residual factors for all reflections included in the refinement	0.3074
Goodness-of-fit parameter for all reflections included in the refinement	0.946
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1504511
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218688 (current)	2019-09-22	cif/1/ Marked entry 1516496 as a duplicate of entry 1504511.	1516496.cif
218687	2019-09-22	cif/1/ Updated bibliographic information in entries 1504511, 1516496.	1516496.cif
176729	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.	1516496.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 {}'	1516496.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1516496.cif
115520	2014-06-04	cif/ Adding structures of 1516496 via cif-deposit CGI script.	1516496.cif