Crystallography Open Database

Information card for entry 2213790

Preview

Coordinates	2213790.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Benzyl 2-{(<i>tert</i>-butyldimethylsilyloxy)[1-(4-nitrophenyl)-2,5-dioxo- tetrahydro-1<i>H</i>-furo[3,2-<i>d</i>]oxazol-6a-yl]methyl}acrylate
Formula	C28 H32 N2 O9 Si
Calculated formula	C28 H32 N2 O9 Si
SMILES	[Si](C)(C)(C(C)(C)C)O[C@H]([C@]12CC(=O)O[C@H]1OC(=O)N2c1ccc(N(=O)=O)cc1)C(=C)C(=O)OCc1ccccc1.[Si](C)(C)(C(C)(C)C)O[C@@H]([C@@]12CC(=O)O[C@@H]1OC(=O)N2c1ccc(N(=O)=O)cc1)C(=C)C(=O)OCc1ccccc1
Title of publication	Benzyl 2-{(<i>tert</i>-butyldimethylsilyloxy)[1-(4-nitrophenyl)-2,5-dioxotetrahydro-1<i>H</i>-furo[3,2-<i>d</i>]oxazol-6a-yl]methyl}acrylate
Authors of publication	Patil, S.P.; Craig, D.C.; Liu, F.
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	6
Pages of publication	o3021 - o3021
a	9.68 ± 0.003 Å
b	11.674 ± 0.005 Å
c	13.565 ± 0.006 Å
α	88.75 ± 0.03°
β	79.74 ± 0.02°
γ	77.13 ± 0.03°
Cell volume	1470.2 ± 1 Å³
Cell temperature	294 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.63
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
278247 (current)	2022-09-28	cod/ Added an explicit space group operation list based on the provided space group symbols and updated space group information using the 'cif_filter' program.	2213790.cif
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2213790.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2213790.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2213790.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2213790.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2213790.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2213790.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2213790.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2213790.cif