Crystallography Open Database

Information card for entry 7159042

Preview

Coordinates	7159042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 O4
Calculated formula	C26 H18 O4
SMILES	O1C(=O)c2c(c3ccccc13)c(c1ccc(cc1)C)c(oc2=O)c1ccc(cc1)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	52.655 ± 0.004 Å
b	7.5681 ± 0.0004 Å
c	19.8301 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	7902.3 ± 0.9 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	7159042.cif
279829	2022-12-10	cif/ Adding structures of 7159040, 7159041, 7159042, 7159043, 7159044 via cif-deposit CGI script.	7159042.cif