Crystallography Open Database

Information card for entry 1513308

Preview

Coordinates	1513308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H41 N3 O4 Si
Calculated formula	C31.5 H41 N3 O4 Si
SMILES	[Si](OC[C@@H]1[C@@H](O)c2ncn(c2[C@@H]2C(=O)N(C(=O)[C@H]12)c1ccccc1)Cc1ccccc1)(C)(C)C(C)(C)C.CCCCC.[Si](OC[C@H]1[C@H](O)c2ncn(c2[C@H]2C(=O)N(C(=O)[C@@H]12)c1ccccc1)Cc1ccccc1)(C)(C)C(C)(C)C.CCCCC
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	9.86 ± 0.002 Å
b	15.874 ± 0.003 Å
c	20.79 ± 0.004 Å
α	81.5 ± 0.03°
β	81.42 ± 0.03°
γ	76.87 ± 0.03°
Cell volume	3111.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0924
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for all reflections	0.1881
Weighted residual factors for significantly intense reflections	0.1584
Goodness-of-fit parameter for all reflections	1.135
Goodness-of-fit parameter for significantly intense reflections	1.247
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513308.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.	1513308.cif
99225	2014-01-30	cif/ Adding structures of 1513308 via cif-deposit CGI script.	1513308.cif