Crystallography Open Database

Information card for entry 7244529

Preview

Coordinates	7244529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 B N O5
Calculated formula	C20 H30 B N O5
SMILES	O=C1N(CC(c2c1cc(OC)c(OC)c2)(CB1OC(C(O1)(C)C)(C)C)C)C
Title of publication	Synthesis of dihydroisoquinolinone-4-methylboronic esters via domino Heck/borylation using a structurally characterized palladacycle as a catalyst
Authors of publication	Morla, Jhansi Rani; Nareddula, Dastagiri Reddy
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	11
Pages of publication	6762 - 6771
a	9.3411 ± 0.0014 Å
b	10.4942 ± 0.0016 Å
c	21.238 ± 0.004 Å
α	90°
β	88.74 ± 0.014°
γ	90°
Cell volume	2081.4 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0884
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
273189 (current)	2022-03-01	cif/ Adding structures of 7244528, 7244529 via cif-deposit CGI script.	7244529.cif