Crystallography Open Database

Information card for entry 1506904

Preview

Coordinates	1506904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 N3 O4 Si
Calculated formula	C28 H33 N3 O4 Si
SMILES	O=C1N(C=N[C@@]21[C@@H]1C(=O)N(C(=O)[C@@H]1C[C@H]2O[Si](C)(C)C(C)(C)C)c1ccccc1)Cc1ccccc1.O=C1N(C=N[C@]21[C@H]1C(=O)N(C(=O)[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C)c1ccccc1)Cc1ccccc1
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	14.8764 ± 0.0017 Å
b	13.5218 ± 0.0013 Å
c	27.438 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5519.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.132
Residual factor for significantly intense reflections	0.0945
Weighted residual factors for significantly intense reflections	0.1984
Weighted residual factors for all reflections included in the refinement	0.2242
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1506904.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506904.cif
51533	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506904 via cif-deposit CGI script.	1506904.cif