Crystallography Open Database

Information card for entry 7159044

Preview

Coordinates	7159044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 O3 Ru
Calculated formula	C36 H32 O3 Ru
SMILES	[Ru]12345678([C]9([C]%101c1ccccc1OC[C]2=%10C(=O)O[C]3=9c1ccccc1)C(=C)c1ccccc1)[cH]1[cH]7[c]5([cH]8[cH]4[c]61C(C)C)C
Title of publication	Ru(II)-catalysed oxidative (4 + 2) annulation of chromene and coumarin carboxylic acids with alkynes/propargylic alcohols: isolation of Ru(0) complexes.
Authors of publication	Shankar, Mallepalli; Kumara Swamy, K. C.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	21
Journal issue	1
Pages of publication	195 - 208
a	18.2137 ± 0.0011 Å
b	9.1058 ± 0.0006 Å
c	17.3141 ± 0.001 Å
α	90°
β	104.407 ± 0.002°
γ	90°
Cell volume	2781.2 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.0231
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0543
Goodness-of-fit parameter for all reflections included in the refinement	1.0828
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
281553 (current)	2023-03-04	cif/ Updating files of 7159040, 7159041, 7159042, 7159043, 7159044 Original log message: Adding full bibliography for 7159040--7159044.cif.	7159044.cif
279829	2022-12-10	cif/ Adding structures of 7159040, 7159041, 7159042, 7159043, 7159044 via cif-deposit CGI script.	7159044.cif