Crystallography Open Database

Information card for entry 7246953

Preview

Coordinates	7246953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N O3
Calculated formula	C23 H23 N O3
SMILES	O(C(C)(C)C)C(=O)CCc1cc2c(ncc3c2oc2ccc(cc32)C)cc1
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	12.0444 ± 0.0009 Å
b	5.6218 ± 0.0003 Å
c	27.7622 ± 0.0017 Å
α	90°
β	99.864 ± 0.007°
γ	90°
Cell volume	1852 ± 0.2 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	0.127
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation probe	x-ray
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
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.	7246953.cif
284723	2023-06-30	cif/ Adding structures of 7246950, 7246951, 7246952, 7246953, 7246954, 7246955, 7246956, 7246957, 7246958 via cif-deposit CGI script.	7246953.cif