Crystallography Open Database

Information card for entry 4078616

Preview

Coordinates	4078616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 Mn N O11
Calculated formula	C24 H24 Mn N O11
SMILES	[Mn]1234([cH]5[cH]4[cH]3[cH]2[c]15C(=O)CCC(=O)Nc1c(OCOC)ccc(C(=O)OC)c1OCOC)(C#[O])(C#[O])C#[O]
Title of publication	Sandwich and Half-Sandwich Derivatives of Platensimycin: Synthesis and Biological Evaluation
Authors of publication	Patra, Malay; Gasser, Gilles; Wenzel, Michaela; Merz, Klaus; Bandow, Julia E.; Metzler-Nolte, Nils
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	16
Pages of publication	5760
a	21.472 ± 0.01 Å
b	7.707 ± 0.003 Å
c	30.064 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	4975 ± 4 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0766
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
178675 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/86.	4078616.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078616.cif
66340	2012-09-09	cif/ Adding structures of 4078615, 4078616, 4078617, 4078618 via cif-deposit CGI script.	4078616.cif