Crystallography Open Database

Information card for entry 1506906

Preview

Coordinates	1506906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 N3 O4 Si
Calculated formula	C28 H33 N3 O4 Si
SMILES	[Si](O[C@H]1[C@@]2(N=CN(C2=O)Cc2ccccc2)[C@H]2C(=O)N(C(=O)[C@H]2C1)c1ccccc1)(C)(C)C(C)(C)C.[Si](O[C@@H]1[C@]2(N=CN(C2=O)Cc2ccccc2)[C@@H]2C(=O)N(C(=O)[C@@H]2C1)c1ccccc1)(C)(C)C(C)(C)C
Title of publication	Oxidative rearrangement of imidazoles with dimethyldioxirane.
Authors of publication	Lovely, Carl J.; Du, Hongwang; He, Yong; Rasika Dias, H. V.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	5
Pages of publication	735 - 738
a	22.019 ± 0.004 Å
b	10.433 ± 0.002 Å
c	12.03 ± 0.002 Å
α	90°
β	93.25 ± 0.03°
γ	90°
Cell volume	2759.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for all reflections	0.1863
Weighted residual factors for significantly intense reflections	0.1739
Goodness-of-fit parameter for all reflections	1.037
Goodness-of-fit parameter for significantly intense reflections	1.226
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.	1506906.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	1506906.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506906.cif
51535	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506906 via cif-deposit CGI script.	1506906.cif