Crystallography Open Database

Information card for entry 7159043

Preview

Coordinates	7159043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Br O4
Calculated formula	C21 H25 Br O4
SMILES	Brc1cc2c(OCc3c2c(CCCC)c(oc3=O)CCCC)c(OC)c1
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	5.1663 ± 0.0002 Å
b	14.7442 ± 0.0005 Å
c	12.9318 ± 0.0005 Å
α	90°
β	98.432 ± 0.004°
γ	90°
Cell volume	974.41 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7159043.cif
279829	2022-12-10	cif/ Adding structures of 7159040, 7159041, 7159042, 7159043, 7159044 via cif-deposit CGI script.	7159043.cif