Crystallography Open Database

Information card for entry 7153187

Preview

Coordinates	7153187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H35 Br2 N3 O4
Calculated formula	C35 H23 Br2 N3 O2
SMILES	Brc1ccc([C@H]2[C@]3(C(=O)N(c4c3cccc4)C(=O)c3ccccc3)N(c3ccc(Br)cc3)N=C2c2ccccc2)cc1.Brc1ccc([C@@H]2[C@@]3(C(=O)N(c4c3cccc4)C(=O)c3ccccc3)N(c3ccc(Br)cc3)N=C2c2ccccc2)cc1
Title of publication	Catalytic, enantioselective 1,3-dipolar cycloadditions of nitrile imines with methyleneindolinones.
Authors of publication	Gerten, Anthony L.; Slade, Michael C.; Pugh, Kelsie M.; Stanley, Levi M.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	45
Pages of publication	7834 - 7837
a	13.458 ± 0.003 Å
b	15.458 ± 0.003 Å
c	18.938 ± 0.004 Å
α	90°
β	110.181 ± 0.003°
γ	90°
Cell volume	3697.9 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.2089
Weighted residual factors for all reflections included in the refinement	0.2335
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
180317 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31.	7153187.cif
90725	2013-11-18	cif/ Adding structures of 7153187 via cif-deposit CGI script.	7153187.cif