Crystallography Open Database

Information card for entry 7246958

Preview

Coordinates	7246958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N O4
Calculated formula	C23 H23 N O4
SMILES	C(C)(C)(C)OC(=O)CCc1cc2c(cc1)ncc1c2oc2c1cc(cc2)OC
Title of publication	A phosphine free, inorganic base free, one-pot tandem Mizoroki–Heck olefination/direct arylation/hydrogenation sequence, to give multicyclic alkylated heteroarenes
Authors of publication	Kehoe, Roberta A.; Light, Mark E.; Jones, David J.; McGlacken, Gerard P.
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	14
Pages of publication	5654 - 5660
a	5.4064 ± 0.0001 Å
b	9.6437 ± 0.0001 Å
c	36.2282 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1888.86 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286149 (current)	2023-09-05	cif/ Updating files of 7246950, 7246951, 7246952, 7246953, 7246954, 7246955, 7246956, 7246957, 7246958 Original log message: Adding full bibliography for 7246950--7246958.cif.	7246958.cif
284723	2023-06-30	cif/ Adding structures of 7246950, 7246951, 7246952, 7246953, 7246954, 7246955, 7246956, 7246957, 7246958 via cif-deposit CGI script.	7246958.cif