Crystallography Open Database

Information card for entry 1507251

Preview

Coordinates	1507251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 O5
Calculated formula	C20 H18 O5
SMILES	O=C1c2c(=O)c3ccccc3oc2C[C@@H](C)[C@]21C(=O)O[C@H](C2)C(=C)C.O=C1c2c(=O)c3ccccc3oc2C[C@H](C)[C@@]21C(=O)O[C@@H](C2)C(=C)C
Title of publication	Isoxazole ‒> benzisoxazole rearrangement promoted cascade reactions affording stereodefined polycycles.
Authors of publication	Bode, Jeffrey W.; Uesuka, Hidehiro; Suzuki, Keisuke
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	4
Pages of publication	395 - 398
a	6.6827 ± 0.0004 Å
b	9.04 ± 0.0007 Å
c	14.3503 ± 0.0011 Å
α	105.931 ± 0.003°
β	92.702 ± 0.004°
γ	101.488 ± 0.003°
Cell volume	812.15 ± 0.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1507251.cif
131991	2015-02-18	cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '&#x0000%' repetitions from 38 CIFs in 1/50/.	1507251.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 {}'	1507251.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507251.cif
53771	2012-04-20	cif/ Adding structures of 1507251 via cif-deposit CGI script.	1507251.cif