Crystallography Open Database

Information card for entry 7112578

Preview

Coordinates	7112578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Cr O5
Calculated formula	C29 H32 Cr O5
SMILES	[Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]1[c]12[c]23[c]4([cH]56)[C@@H](CC[C@@H]2CC[C@]1(OCc1ccccc1)C)CC(=C)C)OC.[Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]1[c]12[c]23[c]4([cH]56)[C@H](CC[C@H]2CC[C@@]1(OCc1ccccc1)C)CC(=C)C)OC
Title of publication	Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study
Authors of publication	Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther
Journal of publication	MedChemComm
Year of publication	2012
Journal volume	3
Journal issue	11
Pages of publication	1377
a	9.8549 ± 0.001 Å
b	15.641 ± 0.002 Å
c	16.5024 ± 0.001 Å
α	90°
β	100.507 ± 0.006°
γ	90°
Cell volume	2501 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
180239 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112578.cif
111093	2014-04-20	cif/ Adding structures of 7112578, 7112579, 7112580, 7112581 via cif-deposit CGI script.	7112578.cif