Crystallography Open Database

Information card for entry 1506903

Preview

Coordinates	1506903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N3 O3
Calculated formula	C22 H19 N3 O3
SMILES	O=C1N(C=N[C@]21[C@@H]1C(=O)N(C(=O)[C@@H]1CC2)c1ccccc1)Cc1ccccc1.O=C1N(C=N[C@@]21[C@H]1C(=O)N(C(=O)[C@H]1CC2)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	16.9447 ± 0.0014 Å
b	10.3611 ± 0.0014 Å
c	12.0903 ± 0.0015 Å
α	90°
β	119.267 ± 0.009°
γ	90°
Cell volume	1851.7 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1506903.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506903.cif
51532	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506903 via cif-deposit CGI script.	1506903.cif