Crystallography Open Database

Information card for entry 1556253

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Structure parameters

Formula	C26 H36 F6 Mn N6 O6 S2
Calculated formula	C26 H36 F6 Mn N6 O6 S2
SMILES	c1cc(cc2C[N]34[Mn]5([n]12)([N]1(CCC[C@@H]1[C@H]3CCC4)Cc1cc(cc[n]51)N(C)C)(OS(=O)(C(F)(F)F)=O)OS(=O)(=O)C(F)(F)F)N(C)C
Title of publication	Highly stereoselective epoxidation with H2O2 catalyzed by electron-rich aminopyridine manganese catalysts.
Authors of publication	Cussó, Olaf; Garcia-Bosch, Isaac; Font, David; Ribas, Xavi; Lloret-Fillol, Julio; Costas, Miquel
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	6158 - 6161
a	10.1618 ± 0.0002 Å
b	9.79637 ± 0.00018 Å
c	16.8542 ± 0.0004 Å
α	90°
β	103.655 ± 0.002°
γ	90°
Cell volume	1630.39 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556253.cif
243599	2019-11-26	cif/ Adding structures of 1556253 via cif-deposit CGI script.	1556253.cif